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

C21H15ClN8O2 — CID 22529030

IUPAC4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(/N=N/c3ccccc3)cc2)ncnc1Nc1ccc(Cl)cn1
InChIInChI=1S/C21H15ClN8O2/c22-14-6-11-18(23-12-14)27-21-19(30(31)32)20(24-13-25-21)26-15-7-9-17(10-8-15)29-28-16-4-2-1-3-5-16/h1-13H,(H2,23,24,25,26,27)/b29-28+
InChIKeyNQXXZTAJLYNRFA-ZQHSETAFSA-N
MW446.86 g/mol
LogP6.34
Rot. Bonds7

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

4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine (PubChem CID 22529030) has the molecular formula C21H15ClN8O2 and a molecular weight of 446.86 g/mol. Its IUPAC name is 4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
PubChem CID22529030
Molecular FormulaC21H15ClN8O2
Molecular Weight446.86 g/mol
Exact Mass446.10
IUPAC Name4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(/N=N/c3ccccc3)cc2)ncnc1Nc1ccc(Cl)cn1
InChIInChI=1S/C21H15ClN8O2/c22-14-6-11-18(23-12-14)27-21-19(30(31)32)20(24-13-25-21)26-15-7-9-17(10-8-15)29-28-16-4-2-1-3-5-16/h1-13H,(H2,23,24,25,26,27)/b29-28+
InChIKeyNQXXZTAJLYNRFA-ZQHSETAFSA-N
XLogP6.34
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.86
LogP ≤ 56.34
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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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine (CID 22529030) is 4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2ccc(/N=N/c3ccccc3)cc2)ncnc1Nc1ccc(Cl)cn1.
What is the InChIKey of 4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine?
The InChIKey is NQXXZTAJLYNRFA-ZQHSETAFSA-N. The full InChI is InChI=1S/C21H15ClN8O2/c22-14-6-11-18(23-12-14)27-21-19(30(31)32)20(24-13-25-21)26-15-7-9-17(10-8-15)29-28-16-4-2-1-3-5-16/h1-13H,(H2,23,24,25,26,27)/b29-28+.
What are the key properties of 4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine?
4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine has a molecular weight of 446.86 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 22529030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).