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

C21H22N4O3 — CID 136707161

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

6-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136707161) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 6-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 136707161
• Molecular Formula: C21H22N4O3
• Molecular Weight: 378.43 g/mol
• Exact Mass: 378.17
• IUPAC Name: 6-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: COc1ccc(CN2CCc3nc(-c4ccncc4)[nH]c(=O)c3C2)cc1CO
• InChI: InChI=1S/C21H22N4O3/c1-28-19-3-2-14(10-16(19)13-26)11-25-9-6-18-17(12-25)21(27)24-20(23-18)15-4-7-22-8-5-15/h2-5,7-8,10,26H,6,9,11-13H2,1H3,(H,23,24,27)
• InChIKey: FQCAYYJVHAHHPJ-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.43
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136707161) is 6-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccc(CN2CCc3nc(-c4ccncc4)[nH]c(=O)c3C2)cc1CO.

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

The InChIKey is FQCAYYJVHAHHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-28-19-3-2-14(10-16(19)13-26)11-25-9-6-18-17(12-25)21(27)24-20(23-18)15-4-7-22-8-5-15/h2-5,7-8,10,26H,6,9,11-13H2,1H3,(H,23,24,27).

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

6-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 378.43 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136707161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).