4-N-(3-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine

C23H19N7O3 — CID 23482438

IUPAC4-N-(3-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
SMILESCOc1cccc(Nc2ncnc(Nc3ccc(/N=N/c4ccccc4)cc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C23H19N7O3/c1-33-20-9-5-8-19(14-20)27-23-21(30(31)32)22(24-15-25-23)26-16-10-12-18(13-11-16)29-28-17-6-3-2-4-7-17/h2-15H,1H3,(H2,24,25,26,27)/b29-28+
InChIKeyQSJIOYNPQOHKIB-ZQHSETAFSA-N
MW441.45 g/mol
LogP6.30
Rot. Bonds8

About 4-N-(3-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine

4-N-(3-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine (PubChem CID 23482438) has the molecular formula C23H19N7O3 and a molecular weight of 441.45 g/mol. Its IUPAC name is 4-N-(3-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
PubChem CID23482438
Molecular FormulaC23H19N7O3
Molecular Weight441.45 g/mol
Exact Mass441.15
IUPAC Name4-N-(3-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
SMILESCOc1cccc(Nc2ncnc(Nc3ccc(/N=N/c4ccccc4)cc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C23H19N7O3/c1-33-20-9-5-8-19(14-20)27-23-21(30(31)32)22(24-15-25-23)26-16-10-12-18(13-11-16)29-28-17-6-3-2-4-7-17/h2-15H,1H3,(H2,24,25,26,27)/b29-28+
InChIKeyQSJIOYNPQOHKIB-ZQHSETAFSA-N
XLogP6.30
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-(3-methoxyphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482454
6-(2,2-dimethylhydrazinyl)-N-(3-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 23482431
4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 23480383
4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 22529067
4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 23484637
6-N-(3-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 23478871
4-N-(5-bromo-2-pyridinyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482445
4-N-(3-bromophenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533435
N'-[6-(3-methoxyanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23482505
4-N-(2,4-difluorophenyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482538
5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine
CID 22531876
4-N-(3-methyl-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 22527076

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine (CID 23482438) is 4-N-(3-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine is COc1cccc(Nc2ncnc(Nc3ccc(/N=N/c4ccccc4)cc3)c2[N+](=O)[O-])c1.
What is the InChIKey of 4-N-(3-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine?
The InChIKey is QSJIOYNPQOHKIB-ZQHSETAFSA-N. The full InChI is InChI=1S/C23H19N7O3/c1-33-20-9-5-8-19(14-20)27-23-21(30(31)32)22(24-15-25-23)26-16-10-12-18(13-11-16)29-28-17-6-3-2-4-7-17/h2-15H,1H3,(H2,24,25,26,27)/b29-28+.
What are the key properties of 4-N-(3-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine?
4-N-(3-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine has a molecular weight of 441.45 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 23482438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).