6-[(6-bromo-3-pyridinyl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C19H23BrN4O — CID 135945275

About 6-[(6-bromo-3-pyridinyl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(6-bromo-3-pyridinyl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135945275) has the molecular formula C19H23BrN4O and a molecular weight of 403.32 g/mol. Its IUPAC name is 6-[(6-bromo-3-pyridinyl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(6-bromo-3-pyridinyl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135945275
• Molecular Formula: C19H23BrN4O
• Molecular Weight: 403.32 g/mol
• Exact Mass: 402.11
• IUPAC Name: 6-[(6-bromo-3-pyridinyl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(C2CCCCC2)nc2c1CN(Cc1ccc(Br)nc1)CC2
• InChI: InChI=1S/C19H23BrN4O/c20-17-7-6-13(10-21-17)11-24-9-8-16-15(12-24)19(25)23-18(22-16)14-4-2-1-3-5-14/h6-7,10,14H,1-5,8-9,11-12H2,(H,22,23,25)
• InChIKey: URFRHWXVQLKEPH-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.32
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(6-bromo-3-pyridinyl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(6-bromo-3-pyridinyl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135945275) is 6-[(6-bromo-3-pyridinyl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[(6-bromo-3-pyridinyl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(C2CCCCC2)nc2c1CN(Cc1ccc(Br)nc1)CC2.

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

The InChIKey is URFRHWXVQLKEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O/c20-17-7-6-13(10-21-17)11-24-9-8-16-15(12-24)19(25)23-18(22-16)14-4-2-1-3-5-14/h6-7,10,14H,1-5,8-9,11-12H2,(H,22,23,25).

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

6-[(6-bromo-3-pyridinyl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 403.32 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6-bromo-3-pyridinyl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135945275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).