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

C22H28ClN3O3 — CID 135920196

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

6-[(5-chloro-2,3-dimethoxyphenyl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135920196) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is 6-[(5-chloro-2,3-dimethoxyphenyl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(5-chloro-2,3-dimethoxyphenyl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135920196
• Molecular Formula: C22H28ClN3O3
• Molecular Weight: 417.94 g/mol
• Exact Mass: 417.18
• IUPAC Name: 6-[(5-chloro-2,3-dimethoxyphenyl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: COc1cc(Cl)cc(CN2CCc3nc(C4CCCCC4)[nH]c(=O)c3C2)c1OC
• InChI: InChI=1S/C22H28ClN3O3/c1-28-19-11-16(23)10-15(20(19)29-2)12-26-9-8-18-17(13-26)22(27)25-21(24-18)14-6-4-3-5-7-14/h10-11,14H,3-9,12-13H2,1-2H3,(H,24,25,27)
• InChIKey: CXTZOOAASATGDM-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.94
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-[(5-chloro-2,3-dimethoxyphenyl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135920196) is 6-[(5-chloro-2,3-dimethoxyphenyl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[(5-chloro-2,3-dimethoxyphenyl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1cc(Cl)cc(CN2CCc3nc(C4CCCCC4)[nH]c(=O)c3C2)c1OC.

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

The InChIKey is CXTZOOAASATGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3/c1-28-19-11-16(23)10-15(20(19)29-2)12-26-9-8-18-17(13-26)22(27)25-21(24-18)14-6-4-3-5-7-14/h10-11,14H,3-9,12-13H2,1-2H3,(H,24,25,27).

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

6-[(5-chloro-2,3-dimethoxyphenyl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 417.94 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5-chloro-2,3-dimethoxyphenyl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135920196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).