2-cyclohexyl-6-[(2-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C20H24N4O3 — CID 135918182

About 2-cyclohexyl-6-[(2-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-cyclohexyl-6-[(2-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135918182) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-cyclohexyl-6-[(2-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-cyclohexyl-6-[(2-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135918182
• Molecular Formula: C20H24N4O3
• Molecular Weight: 368.44 g/mol
• Exact Mass: 368.18
• IUPAC Name: 2-cyclohexyl-6-[(2-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(C2CCCCC2)nc2c1CN(Cc1ccccc1[N+](=O)[O-])CC2
• InChI: InChI=1S/C20H24N4O3/c25-20-16-13-23(12-15-8-4-5-9-18(15)24(26)27)11-10-17(16)21-19(22-20)14-6-2-1-3-7-14/h4-5,8-9,14H,1-3,6-7,10-13H2,(H,21,22,25)
• InChIKey: QCEPHQLVFACFIH-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 92.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.44
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 2-cyclohexyl-6-[(2-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 2-cyclohexyl-6-[(2-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135918182) is 2-cyclohexyl-6-[(2-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-cyclohexyl-6-[(2-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 2-cyclohexyl-6-[(2-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(C2CCCCC2)nc2c1CN(Cc1ccccc1[N+](=O)[O-])CC2.

What is the InChIKey of 2-cyclohexyl-6-[(2-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is QCEPHQLVFACFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c25-20-16-13-23(12-15-8-4-5-9-18(15)24(26)27)11-10-17(16)21-19(22-20)14-6-2-1-3-7-14/h4-5,8-9,14H,1-3,6-7,10-13H2,(H,21,22,25).

What are the key properties of 2-cyclohexyl-6-[(2-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

2-cyclohexyl-6-[(2-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 368.44 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-6-[(2-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135918182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).