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

C20H19N5O4 — CID 135919132

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

6-[(3-methoxy-2-nitrophenyl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135919132) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is 6-[(3-methoxy-2-nitrophenyl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(3-methoxy-2-nitrophenyl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135919132
• Molecular Formula: C20H19N5O4
• Molecular Weight: 393.40 g/mol
• Exact Mass: 393.14
• IUPAC Name: 6-[(3-methoxy-2-nitrophenyl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: COc1cccc(CN2CCc3nc(-c4cccnc4)[nH]c(=O)c3C2)c1[N+](=O)[O-]
• InChI: InChI=1S/C20H19N5O4/c1-29-17-6-2-4-14(18(17)25(27)28)11-24-9-7-16-15(12-24)20(26)23-19(22-16)13-5-3-8-21-10-13/h2-6,8,10H,7,9,11-12H2,1H3,(H,22,23,26)
• InChIKey: LODVXWVOHLSGBG-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 114.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.40
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[(3-methoxy-2-nitrophenyl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135919132) is 6-[(3-methoxy-2-nitrophenyl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[(3-methoxy-2-nitrophenyl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1cccc(CN2CCc3nc(-c4cccnc4)[nH]c(=O)c3C2)c1[N+](=O)[O-].

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

The InChIKey is LODVXWVOHLSGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-29-17-6-2-4-14(18(17)25(27)28)11-24-9-7-16-15(12-24)20(26)23-19(22-16)13-5-3-8-21-10-13/h2-6,8,10H,7,9,11-12H2,1H3,(H,22,23,26).

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

6-[(3-methoxy-2-nitrophenyl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 393.40 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-methoxy-2-nitrophenyl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135919132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).