5-bromo-4-N-(2-dimethylphosphanylphenyl)-2-N-(2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine

C19H19BrN5O3P — CID 90066079

IUPAC5-bromo-4-N-(2-dimethylphosphanylphenyl)-2-N-(2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc([N+](=O)[O-])cc1Nc1ncc(Br)c(Nc2ccccc2P(C)C)n1
InChIInChI=1S/C19H19BrN5O3P/c1-28-16-9-8-12(25(26)27)10-15(16)23-19-21-11-13(20)18(24-19)22-14-6-4-5-7-17(14)29(2)3/h4-11H,1-3H3,(H2,21,22,23,24)
InChIKeyRHWOLVMKHPHLOP-UHFFFAOYSA-N
MW476.27 g/mol
LogP5.01
Rot. Bonds7

About 5-bromo-4-N-(2-dimethylphosphanylphenyl)-2-N-(2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine

5-bromo-4-N-(2-dimethylphosphanylphenyl)-2-N-(2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine (PubChem CID 90066079) has the molecular formula C19H19BrN5O3P and a molecular weight of 476.27 g/mol. Its IUPAC name is 5-bromo-4-N-(2-dimethylphosphanylphenyl)-2-N-(2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(2-dimethylphosphanylphenyl)-2-N-(2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine
PubChem CID90066079
Molecular FormulaC19H19BrN5O3P
Molecular Weight476.27 g/mol
Exact Mass475.04
IUPAC Name5-bromo-4-N-(2-dimethylphosphanylphenyl)-2-N-(2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc([N+](=O)[O-])cc1Nc1ncc(Br)c(Nc2ccccc2P(C)C)n1
InChIInChI=1S/C19H19BrN5O3P/c1-28-16-9-8-12(25(26)27)10-15(16)23-19-21-11-13(20)18(24-19)22-14-6-4-5-7-17(14)29(2)3/h4-11H,1-3H3,(H2,21,22,23,24)
InChIKeyRHWOLVMKHPHLOP-UHFFFAOYSA-N
XLogP5.01
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.27
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-N-(2-methoxy-5-nitrophenyl)-4-N-phenylpyrimidine-2,4-diamine
CID 71014659
tert-butyl 4-[1-[4-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 176856559
5-bromo-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine
CID 22060571
2-N-(2-methoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine
CID 21077397
5-bromo-2-N-(3,4-dimethoxyphenyl)-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine
CID 143861926
5-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-1-methyl-3H-indol-2-one
CID 172622573
6,7-dimethoxy-N-(2-methoxy-5-nitrophenyl)quinazolin-4-amine
CID 16876526
6-N-(2-bromophenyl)-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480397
N-(2-methoxy-5-nitrophenyl)-2-phenylquinazolin-4-amine;hydrochloride
CID 2792400
5-chloro-4-N-(2-dimethylphosphanylphenyl)-2-N-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine
CID 175186270
N-(2-methoxy-5-nitrophenyl)-2,4,6-trinitroaniline
CID 3703226
tert-butyl 4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 176856640

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(2-dimethylphosphanylphenyl)-2-N-(2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(2-dimethylphosphanylphenyl)-2-N-(2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine (CID 90066079) is 5-bromo-4-N-(2-dimethylphosphanylphenyl)-2-N-(2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(2-dimethylphosphanylphenyl)-2-N-(2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(2-dimethylphosphanylphenyl)-2-N-(2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine is COc1ccc([N+](=O)[O-])cc1Nc1ncc(Br)c(Nc2ccccc2P(C)C)n1.
What is the InChIKey of 5-bromo-4-N-(2-dimethylphosphanylphenyl)-2-N-(2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine?
The InChIKey is RHWOLVMKHPHLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN5O3P/c1-28-16-9-8-12(25(26)27)10-15(16)23-19-21-11-13(20)18(24-19)22-14-6-4-5-7-17(14)29(2)3/h4-11H,1-3H3,(H2,21,22,23,24).
What are the key properties of 5-bromo-4-N-(2-dimethylphosphanylphenyl)-2-N-(2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine?
5-bromo-4-N-(2-dimethylphosphanylphenyl)-2-N-(2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine has a molecular weight of 476.27 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(2-dimethylphosphanylphenyl)-2-N-(2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 90066079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).