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

C19H20ClN5O3 — CID 135919407

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

6-[(4-chloro-2-nitrophenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135919407) has the molecular formula C19H20ClN5O3 and a molecular weight of 401.85 g/mol. Its IUPAC name is 6-[(4-chloro-2-nitrophenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(4-chloro-2-nitrophenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135919407
• Molecular Formula: C19H20ClN5O3
• Molecular Weight: 401.85 g/mol
• Exact Mass: 401.13
• IUPAC Name: 6-[(4-chloro-2-nitrophenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(C2=NCCCC2)nc2c1CN(Cc1ccc(Cl)cc1[N+](=O)[O-])CC2
• InChI: InChI=1S/C19H20ClN5O3/c20-13-5-4-12(17(9-13)25(27)28)10-24-8-6-15-14(11-24)19(26)23-18(22-15)16-3-1-2-7-21-16/h4-5,9H,1-3,6-8,10-11H2,(H,22,23,26)
• InChIKey: RRYWHZCTSHEGTB-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 104.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.85
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 6-[(4-chloro-2-nitrophenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135919407) is 6-[(4-chloro-2-nitrophenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[(4-chloro-2-nitrophenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(C2=NCCCC2)nc2c1CN(Cc1ccc(Cl)cc1[N+](=O)[O-])CC2.

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

The InChIKey is RRYWHZCTSHEGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O3/c20-13-5-4-12(17(9-13)25(27)28)10-24-8-6-15-14(11-24)19(26)23-18(22-15)16-3-1-2-7-21-16/h4-5,9H,1-3,6-8,10-11H2,(H,22,23,26).

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

6-[(4-chloro-2-nitrophenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 401.85 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-chloro-2-nitrophenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135919407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).