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

C19H17N5O4 — CID 135919091

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

6-[(3-hydroxy-4-nitrophenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135919091) has the molecular formula C19H17N5O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is 6-[(3-hydroxy-4-nitrophenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(3-hydroxy-4-nitrophenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135919091
• Molecular Formula: C19H17N5O4
• Molecular Weight: 379.38 g/mol
• Exact Mass: 379.13
• IUPAC Name: 6-[(3-hydroxy-4-nitrophenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(-c2ccncc2)nc2c1CN(Cc1ccc([N+](=O)[O-])c(O)c1)CC2
• InChI: InChI=1S/C19H17N5O4/c25-17-9-12(1-2-16(17)24(27)28)10-23-8-5-15-14(11-23)19(26)22-18(21-15)13-3-6-20-7-4-13/h1-4,6-7,9,25H,5,8,10-11H2,(H,21,22,26)
• InChIKey: VVNCVKAKKSSBHU-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 125.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.38
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
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-hydroxy-4-nitrophenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(3-hydroxy-4-nitrophenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135919091) is 6-[(3-hydroxy-4-nitrophenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[(3-hydroxy-4-nitrophenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccncc2)nc2c1CN(Cc1ccc([N+](=O)[O-])c(O)c1)CC2.

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

The InChIKey is VVNCVKAKKSSBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4/c25-17-9-12(1-2-16(17)24(27)28)10-23-8-5-15-14(11-23)19(26)22-18(21-15)13-3-6-20-7-4-13/h1-4,6-7,9,25H,5,8,10-11H2,(H,21,22,26).

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

6-[(3-hydroxy-4-nitrophenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 379.38 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-hydroxy-4-nitrophenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135919091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).