N-[1-[3-(2,6-diphenylpyrimidin-4-yl)benzenecarboximidoyl]naphthalen-2-yl]pyridin-4-amine

C₃₈H₂₇N₅ — CID 152976135

About N-[1-[3-(2,6-diphenylpyrimidin-4-yl)benzenecarboximidoyl]naphthalen-2-yl]pyridin-4-amine

N-[1-[3-(2,6-diphenylpyrimidin-4-yl)benzenecarboximidoyl]naphthalen-2-yl]pyridin-4-amine (PubChem CID 152976135) has the molecular formula C₃₈H₂₇N₅ and a molecular weight of 553.67 g/mol. Its IUPAC name is N-[1-[3-(2,6-diphenylpyrimidin-4-yl)benzenecarboximidoyl]naphthalen-2-yl]pyridin-4-amine.

Molecular Properties

• Compound Name: N-[1-[3-(2,6-diphenylpyrimidin-4-yl)benzenecarboximidoyl]naphthalen-2-yl]pyridin-4-amine
• PubChem CID: 152976135
• Molecular Formula: C₃₈H₂₇N₅
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.23
• IUPAC Name: N-[1-[3-(2,6-diphenylpyrimidin-4-yl)benzenecarboximidoyl]naphthalen-2-yl]pyridin-4-amine
• SMILES: [H]/N=C(\c1cccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1)c1c(Nc2ccncc2)ccc2ccccc12
• InChI: InChI=1S/C38H27N5/c39-37(36-32-17-8-7-10-26(32)18-19-33(36)41-31-20-22-40-23-21-31)30-16-9-15-29(24-30)35-25-34(27-11-3-1-4-12-27)42-38(43-35)28-13-5-2-6-14-28/h1-25,39H,(H,40,41)/b39-37+
• InChIKey: UTLJMCVMXAVEJU-NHFVQZBWSA-N
• XLogP: 9.19
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2,6-diphenylpyrimidin-4-yl)benzenecarboximidoyl]naphthalen-2-yl]pyridin-4-amine?

The IUPAC name of N-[1-[3-(2,6-diphenylpyrimidin-4-yl)benzenecarboximidoyl]naphthalen-2-yl]pyridin-4-amine (CID 152976135) is N-[1-[3-(2,6-diphenylpyrimidin-4-yl)benzenecarboximidoyl]naphthalen-2-yl]pyridin-4-amine.

What is the SMILES notation for N-[1-[3-(2,6-diphenylpyrimidin-4-yl)benzenecarboximidoyl]naphthalen-2-yl]pyridin-4-amine?

The canonical SMILES for N-[1-[3-(2,6-diphenylpyrimidin-4-yl)benzenecarboximidoyl]naphthalen-2-yl]pyridin-4-amine is [H]/N=C(\c1cccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1)c1c(Nc2ccncc2)ccc2ccccc12.

What is the InChIKey of N-[1-[3-(2,6-diphenylpyrimidin-4-yl)benzenecarboximidoyl]naphthalen-2-yl]pyridin-4-amine?

The InChIKey is UTLJMCVMXAVEJU-NHFVQZBWSA-N. The full InChI is InChI=1S/C38H27N5/c39-37(36-32-17-8-7-10-26(32)18-19-33(36)41-31-20-22-40-23-21-31)30-16-9-15-29(24-30)35-25-34(27-11-3-1-4-12-27)42-38(43-35)28-13-5-2-6-14-28/h1-25,39H,(H,40,41)/b39-37+.

What are the key properties of N-[1-[3-(2,6-diphenylpyrimidin-4-yl)benzenecarboximidoyl]naphthalen-2-yl]pyridin-4-amine?

N-[1-[3-(2,6-diphenylpyrimidin-4-yl)benzenecarboximidoyl]naphthalen-2-yl]pyridin-4-amine has a molecular weight of 553.67 g/mol, XLogP of 9.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(2,6-diphenylpyrimidin-4-yl)benzenecarboximidoyl]naphthalen-2-yl]pyridin-4-amine is sourced from PubChem (CID 152976135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152976135 — identifiers, structure, computed properties (public domain)

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