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

C25H21Cl2N3O3 — CID 135942598

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

6-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135942598) has the molecular formula C25H21Cl2N3O3 and a molecular weight of 482.37 g/mol. Its IUPAC name is 6-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135942598
• Molecular Formula: C25H21Cl2N3O3
• Molecular Weight: 482.37 g/mol
• Exact Mass: 481.10
• IUPAC Name: 6-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: COc1ccc(-c2ccc(CN3CCc4nc(-c5ccc(Cl)cc5)[nH]c(=O)c4C3)o2)cc1Cl
• InChI: InChI=1S/C25H21Cl2N3O3/c1-32-23-8-4-16(12-20(23)27)22-9-7-18(33-22)13-30-11-10-21-19(14-30)25(31)29-24(28-21)15-2-5-17(26)6-3-15/h2-9,12H,10-11,13-14H2,1H3,(H,28,29,31)
• InChIKey: INGLKBISDFLEKU-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 71.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.37
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135942598) is 6-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccc(-c2ccc(CN3CCc4nc(-c5ccc(Cl)cc5)[nH]c(=O)c4C3)o2)cc1Cl.

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

The InChIKey is INGLKBISDFLEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O3/c1-32-23-8-4-16(12-20(23)27)22-9-7-18(33-22)13-30-11-10-21-19(14-30)25(31)29-24(28-21)15-2-5-17(26)6-3-15/h2-9,12H,10-11,13-14H2,1H3,(H,28,29,31).

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

6-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 482.37 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135942598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).