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

C20H20ClN3O4 — CID 135864115

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

7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135864115) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is 7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 135864115
• Molecular Formula: C20H20ClN3O4
• Molecular Weight: 401.85 g/mol
• Exact Mass: 401.11
• IUPAC Name: 7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• SMILES: COc1ccc(CN2CCc3c(nc(-c4ccco4)[nH]c3=O)C2)c(Cl)c1OC
• InChI: InChI=1S/C20H20ClN3O4/c1-26-15-6-5-12(17(21)18(15)27-2)10-24-8-7-13-14(11-24)22-19(23-20(13)25)16-4-3-9-28-16/h3-6,9H,7-8,10-11H2,1-2H3,(H,22,23,25)
• InChIKey: VSDYSCXGWZZXHX-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 80.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.85
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135864115) is 7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

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

The canonical SMILES for 7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1ccc(CN2CCc3c(nc(-c4ccco4)[nH]c3=O)C2)c(Cl)c1OC.

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

The InChIKey is VSDYSCXGWZZXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-26-15-6-5-12(17(21)18(15)27-2)10-24-8-7-13-14(11-24)22-19(23-20(13)25)16-4-3-9-28-16/h3-6,9H,7-8,10-11H2,1-2H3,(H,22,23,25).

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

7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 401.85 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135864115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).