N-methyl-N-[(4Z)-6-methyl-4-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,4-dihydropyrimidin-2-yl]glycine 52872-45-4

Details:

Identification and Related Records
【Name】
N-methyl-N-[(4Z)-6-methyl-4-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,4-dihydropyrimidin-2-yl]glycine
【Iupac name】
2-[methyl-[(4Z)-6-methyl-4-(6-oxocyclohexa-2,
4-dien-1-ylidene)-1H-pyrimidin-2-yl]amino]acetic acid
【CAS Registry number】
52872-45-4
【Synonyms】
NSC205062
AC1NSBGU
NSC-205062
2-[methyl-[(4Z)-6-methyl-4-(6-oxocyclohexa-2,4-dien-1-ylidene)-1H-pyrimidin-2-yl]amino]acetic acid
52872-45-4
【Molecular Formula】
C14H15N3O3 (Products with the same molecular formula)
【Molecular Weight】
273.2872
【Inchi】
InChI=1/C14H15N3O3/c1-9-7-11(10-5-3-4-6-12(10)18)16-14(15-9)17(2)8-13(19)20/h3-7H,8H2,1-2H3,(H,15,16)(H,19,20)/b11-10-
【Canonical SMILES】
CC1=CC(=C2C=CC=CC2=O)N=C(N1)N(C)CC(=O)O
【Isomers smiles】
CC1=C/C(=C/2\C=CC=CC2=O)/N=C(N1)N(C)CC(=O)O
【MOL File】
52872-45-4.mol
Chemical and Physical Properties
【Density】
1.29g/cm3
【Boiling Point】
473.8°C at 760 mmHg
【Refractive Index】
1.619
【Flash Point】
240.4°C
【Computed Properties】
Molecular Weight:273.2872 [g/mol]
Molecular Formula:C14H15N3O3
XLogP3-AA:0.7
H-Bond Donor:2
H-Bond Acceptor:4
Rotatable Bond Count:3
Tautomer Count:10
Exact Mass:273.111341
MonoIsotopic Mass:273.111341
Topological Polar Surface Area:82
Heavy Atom Count:20
Formal Charge:0
Complexity:609
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:2
Effective Rotor Count:3.2
Conformer Sampling RMSD:0.6
CID Conformer Count:27