N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine

C₃₂H₂₈N₁₀O₂ — CID 157081838

About N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine

N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine (PubChem CID 157081838) has the molecular formula C₃₂H₂₈N₁₀O₂ and a molecular weight of 584.64 g/mol. Its IUPAC name is N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
• PubChem CID: 157081838
• Molecular Formula: C₃₂H₂₈N₁₀O₂
• Molecular Weight: 584.64 g/mol
• Exact Mass: 584.24
• IUPAC Name: N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
• SMILES: Cc1ccc(N)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc([N+](=O)[O-])cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C16H13N5O2.C16H15N5/c1-11-4-5-13(21(22)23)9-15(11)20-16-18-8-6-14(19-16)12-3-2-7-17-10-12;1-11-4-5-13(17)9-15(11)21-16-19-8-6-14(20-16)12-3-2-7-18-10-12/h2-10H,1H3,(H,18,19,20);2-10H,17H2,1H3,(H,19,20,21)
• InChIKey: ADQGNGMIUDOGAY-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 170.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?

The IUPAC name of N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine (CID 157081838) is N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine.

What is the SMILES notation for N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?

The canonical SMILES for N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine is Cc1ccc(N)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc([N+](=O)[O-])cc1Nc1nccc(-c2cccnc2)n1.

What is the InChIKey of N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?

The InChIKey is ADQGNGMIUDOGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2.C16H15N5/c1-11-4-5-13(21(22)23)9-15(11)20-16-18-8-6-14(19-16)12-3-2-7-17-10-12;1-11-4-5-13(17)9-15(11)21-16-19-8-6-14(20-16)12-3-2-7-18-10-12/h2-10H,1H3,(H,18,19,20);2-10H,17H2,1H3,(H,19,20,21).

What are the key properties of N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?

N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine has a molecular weight of 584.64 g/mol, XLogP of 6.67, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 157081838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157081838 — identifiers, structure, computed properties (public domain)

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