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

C17H17ClN4O3 — CID 135919455

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

6-[(4-chloro-3-nitrophenyl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135919455) has the molecular formula C17H17ClN4O3 and a molecular weight of 360.80 g/mol. Its IUPAC name is 6-[(4-chloro-3-nitrophenyl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(4-chloro-3-nitrophenyl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135919455
• Molecular Formula: C17H17ClN4O3
• Molecular Weight: 360.80 g/mol
• Exact Mass: 360.10
• IUPAC Name: 6-[(4-chloro-3-nitrophenyl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(C2CC2)nc2c1CN(Cc1ccc(Cl)c([N+](=O)[O-])c1)CC2
• InChI: InChI=1S/C17H17ClN4O3/c18-13-4-1-10(7-15(13)22(24)25)8-21-6-5-14-12(9-21)17(23)20-16(19-14)11-2-3-11/h1,4,7,11H,2-3,5-6,8-9H2,(H,19,20,23)
• InChIKey: QECFIJMMMFVLHS-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 92.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.80
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(4-chloro-3-nitrophenyl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(4-chloro-3-nitrophenyl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135919455) is 6-[(4-chloro-3-nitrophenyl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[(4-chloro-3-nitrophenyl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(C2CC2)nc2c1CN(Cc1ccc(Cl)c([N+](=O)[O-])c1)CC2.

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

The InChIKey is QECFIJMMMFVLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O3/c18-13-4-1-10(7-15(13)22(24)25)8-21-6-5-14-12(9-21)17(23)20-16(19-14)11-2-3-11/h1,4,7,11H,2-3,5-6,8-9H2,(H,19,20,23).

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

6-[(4-chloro-3-nitrophenyl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 360.80 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-chloro-3-nitrophenyl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135919455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).