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

C18H15ClN6O3 — CID 135864256

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

7-[(2-chloro-5-nitrophenyl)methyl]-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135864256) has the molecular formula C18H15ClN6O3 and a molecular weight of 398.81 g/mol. Its IUPAC name is 7-[(2-chloro-5-nitrophenyl)methyl]-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-[(2-chloro-5-nitrophenyl)methyl]-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 135864256
• Molecular Formula: C18H15ClN6O3
• Molecular Weight: 398.81 g/mol
• Exact Mass: 398.09
• IUPAC Name: 7-[(2-chloro-5-nitrophenyl)methyl]-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(-c2cncnc2)nc2c1CCN(Cc1cc([N+](=O)[O-])ccc1Cl)C2
• InChI: InChI=1S/C18H15ClN6O3/c19-15-2-1-13(25(27)28)5-11(15)8-24-4-3-14-16(9-24)22-17(23-18(14)26)12-6-20-10-21-7-12/h1-2,5-7,10H,3-4,8-9H2,(H,22,23,26)
• InChIKey: UVYADFLTWHOWSA-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 117.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.81
LogP ≤ 5	2.35
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 7-[(2-chloro-5-nitrophenyl)methyl]-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 7-[(2-chloro-5-nitrophenyl)methyl]-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135864256) is 7-[(2-chloro-5-nitrophenyl)methyl]-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

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

The canonical SMILES for 7-[(2-chloro-5-nitrophenyl)methyl]-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(-c2cncnc2)nc2c1CCN(Cc1cc([N+](=O)[O-])ccc1Cl)C2.

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

The InChIKey is UVYADFLTWHOWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O3/c19-15-2-1-13(25(27)28)5-11(15)8-24-4-3-14-16(9-24)22-17(23-18(14)26)12-6-20-10-21-7-12/h1-2,5-7,10H,3-4,8-9H2,(H,22,23,26).

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

7-[(2-chloro-5-nitrophenyl)methyl]-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 398.81 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2-chloro-5-nitrophenyl)methyl]-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135864256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).