2,5-diamino-6-[(4-bromophenyl)amino]pyrimidin-4(1H)-one(CAS No. 5472-85-5)

Details:

【Name】
2,5-diamino-6-[(4-bromophenyl)amino]pyrimidin-4(1H)-one
【Iupac name】
2,5-diamino-6-(4-bromoanilino)-1H-pyrimidin-4-one
【CAS Registry number】
5472-85-5
【Synonyms】
2,5-diamino-6-(4-bromoanilino)-1H-pyrimidin-4-one
2,5-diamino-6-[(4-bromophenyl)amino]pyrimidin-4(1h)-one
5472-85-5
NSC29579
AC1L5NJK
AC1Q6I9D
AR-1D4150
NSC-29579
【Molecular Formula】
C10H10BrN5O (Products with the same molecular formula)
【Molecular Weight】
296.1233
【Inchi】
InChI=1/C10H10BrN5O/c11-5-1-3-6(4-2-5)14-8-7(12)9(17)16-10(13)15-8/h1-4H,12H2,(H4,13,14,15,16,17)
【Canonical SMILES】
C1=CC(=CC=C1NC2=C(C(=O)N=C(N2)N)N)Br
【MOL File】
5472-85-5.mol
Chemical and Physical Properties
【Density】
1.92g/cm3
【Boiling Point】
419°C at 760 mmHg
【Refractive Index】
1.784
【Flash Point】
207.2°C
【Computed Properties】
Molecular Weight:296.1233 [g/mol]
Molecular Formula:C10H10BrN5O
XLogP3-AA:0.7
H-Bond Donor:4
H-Bond Acceptor:3
Rotatable Bond Count:2
Tautomer Count:27
Exact Mass:295.006873
MonoIsotopic Mass:295.006873
Topological Polar Surface Area:106
Heavy Atom Count:17
Formal Charge:0
Complexity:384
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:5
Feature 3D Cation Count:2
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:2
Effective Rotor Count:2
Conformer Sampling RMSD:0.6
CID Conformer Count:8