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

C29H23N7O2 — CID 22529060

IUPAC4-N-benzhydryl-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(/N=N/c3ccccc3)cc2)ncnc1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H23N7O2/c37-36(38)27-28(32-23-16-18-25(19-17-23)35-34-24-14-8-3-9-15-24)30-20-31-29(27)33-26(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-20,26H,(H2,30,31,32,33)/b35-34+
InChIKeyVKZCQKJVMBDOCE-XAHDOWKMSA-N
MW501.55 g/mol
LogP7.75
Rot. Bonds9

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

4-N-benzhydryl-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine (PubChem CID 22529060) has the molecular formula C29H23N7O2 and a molecular weight of 501.55 g/mol. Its IUPAC name is 4-N-benzhydryl-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-benzhydryl-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
PubChem CID22529060
Molecular FormulaC29H23N7O2
Molecular Weight501.55 g/mol
Exact Mass501.19
IUPAC Name4-N-benzhydryl-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(/N=N/c3ccccc3)cc2)ncnc1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H23N7O2/c37-36(38)27-28(32-23-16-18-25(19-17-23)35-34-24-14-8-3-9-15-24)30-20-31-29(27)33-26(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-20,26H,(H2,30,31,32,33)/b35-34+
InChIKeyVKZCQKJVMBDOCE-XAHDOWKMSA-N
XLogP7.75
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-benzhydryl-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482022
4-N-benzhydryl-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533392
4-N-(3-methyl-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 22527076
5-nitro-N-(4-phenyldiazenylphenyl)-6-phenylsulfanylpyrimidin-4-amine
CID 22529055
4-N-(3-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 23482438
5-nitro-4-N-(1-phenylethyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486521
4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 23480383
4-N-benzhydryl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 22531679
5-nitro-4-N-(4-phenyldiazenylphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22529151
4-N-benzhydryl-6-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22528526
4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 23484637
6-(benzimidazol-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine
CID 22529153

Frequently Asked Questions

What is the IUPAC name of 4-N-benzhydryl-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-benzhydryl-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine (CID 22529060) is 4-N-benzhydryl-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-benzhydryl-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-benzhydryl-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2ccc(/N=N/c3ccccc3)cc2)ncnc1NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-N-benzhydryl-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine?
The InChIKey is VKZCQKJVMBDOCE-XAHDOWKMSA-N. The full InChI is InChI=1S/C29H23N7O2/c37-36(38)27-28(32-23-16-18-25(19-17-23)35-34-24-14-8-3-9-15-24)30-20-31-29(27)33-26(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-20,26H,(H2,30,31,32,33)/b35-34+.
What are the key properties of 4-N-benzhydryl-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine?
4-N-benzhydryl-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine has a molecular weight of 501.55 g/mol, XLogP of 7.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzhydryl-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 22529060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).