methyl 3-[6-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzoate

C27H23ClN4O2 — CID 24916653

About methyl 3-[6-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzoate

methyl 3-[6-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzoate (PubChem CID 24916653) has the molecular formula C27H23ClN4O2 and a molecular weight of 470.96 g/mol. Its IUPAC name is methyl 3-[6-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[6-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzoate
• PubChem CID: 24916653
• Molecular Formula: C27H23ClN4O2
• Molecular Weight: 470.96 g/mol
• Exact Mass: 470.15
• IUPAC Name: methyl 3-[6-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzoate
• SMILES: COC(=O)c1cccc(-c2cccc(CN3CCc4nc(-c5ccc(Cl)cc5)ncc4C3)n2)c1
• InChI: InChI=1S/C27H23ClN4O2/c1-34-27(33)20-5-2-4-19(14-20)24-7-3-6-23(30-24)17-32-13-12-25-21(16-32)15-29-26(31-25)18-8-10-22(28)11-9-18/h2-11,14-15H,12-13,16-17H2,1H3
• InChIKey: NRUPFIYLJAUCCE-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 68.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.96
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzoate?

The IUPAC name of methyl 3-[6-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzoate (CID 24916653) is methyl 3-[6-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzoate.

What is the SMILES notation for methyl 3-[6-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzoate?

The canonical SMILES for methyl 3-[6-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzoate is COC(=O)c1cccc(-c2cccc(CN3CCc4nc(-c5ccc(Cl)cc5)ncc4C3)n2)c1.

What is the InChIKey of methyl 3-[6-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzoate?

The InChIKey is NRUPFIYLJAUCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O2/c1-34-27(33)20-5-2-4-19(14-20)24-7-3-6-23(30-24)17-32-13-12-25-21(16-32)15-29-26(31-25)18-8-10-22(28)11-9-18/h2-11,14-15H,12-13,16-17H2,1H3.

What are the key properties of methyl 3-[6-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzoate?

methyl 3-[6-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzoate has a molecular weight of 470.96 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[6-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzoate is sourced from PubChem (CID 24916653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).