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

C20H20N4O4 — CID 135918331

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

6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135918331) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135918331
• Molecular Formula: C20H20N4O4
• Molecular Weight: 380.40 g/mol
• Exact Mass: 380.15
• IUPAC Name: 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: COc1cc(CN2CCc3nc(-c4ccncc4)[nH]c(=O)c3C2)cc(O)c1O
• InChI: InChI=1S/C20H20N4O4/c1-28-17-9-12(8-16(25)18(17)26)10-24-7-4-15-14(11-24)20(27)23-19(22-15)13-2-5-21-6-3-13/h2-3,5-6,8-9,25-26H,4,7,10-11H2,1H3,(H,22,23,27)
• InChIKey: OPSIOFRWHWRHGH-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 111.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.40
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135918331) is 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1cc(CN2CCc3nc(-c4ccncc4)[nH]c(=O)c3C2)cc(O)c1O.

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

The InChIKey is OPSIOFRWHWRHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-28-17-9-12(8-16(25)18(17)26)10-24-7-4-15-14(11-24)20(27)23-19(22-15)13-2-5-21-6-3-13/h2-3,5-6,8-9,25-26H,4,7,10-11H2,1H3,(H,22,23,27).

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

6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 380.40 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135918331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).