5-nitro-N-(4-phenyldiazenylphenyl)-6-pyridin-3-yloxypyrimidin-4-amine

C21H15N7O3 — CID 22529109

IUPAC5-nitro-N-(4-phenyldiazenylphenyl)-6-pyridin-3-yloxypyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(/N=N/c3ccccc3)cc2)ncnc1Oc1cccnc1
InChIInChI=1S/C21H15N7O3/c29-28(30)19-20(23-14-24-21(19)31-18-7-4-12-22-13-18)25-15-8-10-17(11-9-15)27-26-16-5-2-1-3-6-16/h1-14H,(H,23,24,25)/b27-26+
InChIKeyNYCZUNJKGVSLGF-CYYJNZCTSA-N
MW413.40 g/mol
LogP5.73
Rot. Bonds7

About 5-nitro-N-(4-phenyldiazenylphenyl)-6-pyridin-3-yloxypyrimidin-4-amine

5-nitro-N-(4-phenyldiazenylphenyl)-6-pyridin-3-yloxypyrimidin-4-amine (PubChem CID 22529109) has the molecular formula C21H15N7O3 and a molecular weight of 413.40 g/mol. Its IUPAC name is 5-nitro-N-(4-phenyldiazenylphenyl)-6-pyridin-3-yloxypyrimidin-4-amine.

Molecular Properties

Compound Name5-nitro-N-(4-phenyldiazenylphenyl)-6-pyridin-3-yloxypyrimidin-4-amine
PubChem CID22529109
Molecular FormulaC21H15N7O3
Molecular Weight413.40 g/mol
Exact Mass413.12
IUPAC Name5-nitro-N-(4-phenyldiazenylphenyl)-6-pyridin-3-yloxypyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(/N=N/c3ccccc3)cc2)ncnc1Oc1cccnc1
InChIInChI=1S/C21H15N7O3/c29-28(30)19-20(23-14-24-21(19)31-18-7-4-12-22-13-18)25-15-8-10-17(11-9-15)27-26-16-5-2-1-3-6-16/h1-14H,(H,23,24,25)/b27-26+
InChIKeyNYCZUNJKGVSLGF-CYYJNZCTSA-N
XLogP5.73
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.40
LogP ≤ 55.73
H-Bond Donors ≤ 51
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

N-(3,5-dimethylphenyl)-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 23479525
N-(2-bromophenyl)-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 22532209
N'-(5-nitro-6-pyridin-3-yloxypyrimidin-4-yl)-2-phenoxyacetohydrazide
CID 22537114
N-(2,4-dichlorophenyl)-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 22534167
4-N-(3-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 23482438
4-N-(3-methyl-2-pyridinyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 22527076
N-(6-methyl-2-pyridinyl)-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 23480933
5-nitro-4-N,6-N-bis(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 22538995
N-(2,5-dimethoxyphenyl)-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 23494864
5-nitro-4-N-(4-phenoxyphenyl)-6-N-phenylpyrimidine-4,6-diamine
CID 22531876
5-nitro-N-(4-phenyldiazenylphenyl)-6-phenylsulfanylpyrimidin-4-amine
CID 22529055
4-N-benzhydryl-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 22529060

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(4-phenyldiazenylphenyl)-6-pyridin-3-yloxypyrimidin-4-amine?
The IUPAC name of 5-nitro-N-(4-phenyldiazenylphenyl)-6-pyridin-3-yloxypyrimidin-4-amine (CID 22529109) is 5-nitro-N-(4-phenyldiazenylphenyl)-6-pyridin-3-yloxypyrimidin-4-amine.
What is the SMILES notation for 5-nitro-N-(4-phenyldiazenylphenyl)-6-pyridin-3-yloxypyrimidin-4-amine?
The canonical SMILES for 5-nitro-N-(4-phenyldiazenylphenyl)-6-pyridin-3-yloxypyrimidin-4-amine is O=[N+]([O-])c1c(Nc2ccc(/N=N/c3ccccc3)cc2)ncnc1Oc1cccnc1.
What is the InChIKey of 5-nitro-N-(4-phenyldiazenylphenyl)-6-pyridin-3-yloxypyrimidin-4-amine?
The InChIKey is NYCZUNJKGVSLGF-CYYJNZCTSA-N. The full InChI is InChI=1S/C21H15N7O3/c29-28(30)19-20(23-14-24-21(19)31-18-7-4-12-22-13-18)25-15-8-10-17(11-9-15)27-26-16-5-2-1-3-6-16/h1-14H,(H,23,24,25)/b27-26+.
What are the key properties of 5-nitro-N-(4-phenyldiazenylphenyl)-6-pyridin-3-yloxypyrimidin-4-amine?
5-nitro-N-(4-phenyldiazenylphenyl)-6-pyridin-3-yloxypyrimidin-4-amine has a molecular weight of 413.40 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(4-phenyldiazenylphenyl)-6-pyridin-3-yloxypyrimidin-4-amine is sourced from PubChem (CID 22529109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).