4-N-(3-methyl-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine

C22H18N8O2 — CID 22527076

IUPAC4-N-(3-methyl-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
SMILESCc1cccnc1Nc1ncnc(Nc2ccc(/N=N/c3ccccc3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C22H18N8O2/c1-15-6-5-13-23-20(15)27-22-19(30(31)32)21(24-14-25-22)26-16-9-11-18(12-10-16)29-28-17-7-3-2-4-8-17/h2-14H,1H3,(H2,23,24,25,26,27)/b29-28+
InChIKeyICWBHBXKXVFOGD-ZQHSETAFSA-N
MW426.44 g/mol
LogP5.99
Rot. Bonds7

About 4-N-(3-methyl-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine

4-N-(3-methyl-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine (PubChem CID 22527076) has the molecular formula C22H18N8O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is 4-N-(3-methyl-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-methyl-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
PubChem CID22527076
Molecular FormulaC22H18N8O2
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Name4-N-(3-methyl-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
SMILESCc1cccnc1Nc1ncnc(Nc2ccc(/N=N/c3ccccc3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C22H18N8O2/c1-15-6-5-13-23-20(15)27-22-19(30(31)32)21(24-14-25-22)26-16-9-11-18(12-10-16)29-28-17-7-3-2-4-8-17/h2-14H,1H3,(H2,23,24,25,26,27)/b29-28+
InChIKeyICWBHBXKXVFOGD-ZQHSETAFSA-N
XLogP5.99
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 55.99
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

6-N-(4-fluorophenyl)-4-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22527100
6-N-(4-methoxyphenyl)-4-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22527101
6-N-methyl-4-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23486915
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-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 22529060
4-N-(3-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 23482438
4-N-(4-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 22531784
5-nitro-N-(4-phenyldiazenylphenyl)-6-phenylsulfanylpyrimidin-4-amine
CID 22529055
5-nitro-N-(4-phenyldiazenylphenyl)-6-pyridin-3-yloxypyrimidin-4-amine
CID 22529109
6-N-(5-bromo-2-pyridinyl)-4-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22527083
ethyl 2-[[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate
CID 22529138
4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 23484637

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-methyl-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-methyl-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine (CID 22527076) is 4-N-(3-methyl-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-methyl-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-methyl-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine is Cc1cccnc1Nc1ncnc(Nc2ccc(/N=N/c3ccccc3)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(3-methyl-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine?
The InChIKey is ICWBHBXKXVFOGD-ZQHSETAFSA-N. The full InChI is InChI=1S/C22H18N8O2/c1-15-6-5-13-23-20(15)27-22-19(30(31)32)21(24-14-25-22)26-16-9-11-18(12-10-16)29-28-17-7-3-2-4-8-17/h2-14H,1H3,(H2,23,24,25,26,27)/b29-28+.
What are the key properties of 4-N-(3-methyl-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine?
4-N-(3-methyl-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine has a molecular weight of 426.44 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methyl-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 22527076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).