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

C19H16ClN5O3 — CID 135917554

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

6-[(2-chloro-5-nitrophenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135917554) has the molecular formula C19H16ClN5O3 and a molecular weight of 397.82 g/mol. Its IUPAC name is 6-[(2-chloro-5-nitrophenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(2-chloro-5-nitrophenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135917554
• Molecular Formula: C19H16ClN5O3
• Molecular Weight: 397.82 g/mol
• Exact Mass: 397.09
• IUPAC Name: 6-[(2-chloro-5-nitrophenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(-c2ccncc2)nc2c1CN(Cc1cc([N+](=O)[O-])ccc1Cl)CC2
• InChI: InChI=1S/C19H16ClN5O3/c20-16-2-1-14(25(27)28)9-13(16)10-24-8-5-17-15(11-24)19(26)23-18(22-17)12-3-6-21-7-4-12/h1-4,6-7,9H,5,8,10-11H2,(H,22,23,26)
• InChIKey: SJLYLAAXZICKLM-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 105.02 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	397.82
LogP ≤ 5	2.95
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-[(2-chloro-5-nitrophenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(2-chloro-5-nitrophenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135917554) is 6-[(2-chloro-5-nitrophenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[(2-chloro-5-nitrophenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccncc2)nc2c1CN(Cc1cc([N+](=O)[O-])ccc1Cl)CC2.

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

The InChIKey is SJLYLAAXZICKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O3/c20-16-2-1-14(25(27)28)9-13(16)10-24-8-5-17-15(11-24)19(26)23-18(22-17)12-3-6-21-7-4-12/h1-4,6-7,9H,5,8,10-11H2,(H,22,23,26).

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

6-[(2-chloro-5-nitrophenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 397.82 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-chloro-5-nitrophenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135917554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).