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

C24H25ClN4O4 — CID 135943915

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

6-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135943915) has the molecular formula C24H25ClN4O4 and a molecular weight of 468.94 g/mol. Its IUPAC name is 6-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135943915
• Molecular Formula: C24H25ClN4O4
• Molecular Weight: 468.94 g/mol
• Exact Mass: 468.16
• IUPAC Name: 6-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(C2CCCCC2)nc2c1CN(Cc1ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o1)CC2
• InChI: InChI=1S/C24H25ClN4O4/c25-16-6-8-18(21(12-16)29(31)32)22-9-7-17(33-22)13-28-11-10-20-19(14-28)24(30)27-23(26-20)15-4-2-1-3-5-15/h6-9,12,15H,1-5,10-11,13-14H2,(H,26,27,30)
• InChIKey: LVILXYIQSMRQLI-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 105.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.94
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 6-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135943915) is 6-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(C2CCCCC2)nc2c1CN(Cc1ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o1)CC2.

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

The InChIKey is LVILXYIQSMRQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O4/c25-16-6-8-18(21(12-16)29(31)32)22-9-7-17(33-22)13-28-11-10-20-19(14-28)24(30)27-23(26-20)15-4-2-1-3-5-15/h6-9,12,15H,1-5,10-11,13-14H2,(H,26,27,30).

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

6-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 468.94 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135943915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).