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

C25H22N4O3 — CID 24916647

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

methyl 3-[6-[[2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzoate (PubChem CID 24916647) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is methyl 3-[6-[[2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[6-[[2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzoate
• PubChem CID: 24916647
• Molecular Formula: C25H22N4O3
• Molecular Weight: 426.48 g/mol
• Exact Mass: 426.17
• IUPAC Name: methyl 3-[6-[[2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzoate
• SMILES: COC(=O)c1cccc(-c2cccc(CN3CCc4nc(-c5ccco5)ncc4C3)n2)c1
• InChI: InChI=1S/C25H22N4O3/c1-31-25(30)18-6-2-5-17(13-18)21-8-3-7-20(27-21)16-29-11-10-22-19(15-29)14-26-24(28-22)23-9-4-12-32-23/h2-9,12-14H,10-11,15-16H2,1H3
• InChIKey: HLDNFRAPCUBVLS-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 81.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.48
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 3-[6-[[2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzoate (CID 24916647) is methyl 3-[6-[[2-(furan-2-yl)-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-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzoate?

The canonical SMILES for methyl 3-[6-[[2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzoate is COC(=O)c1cccc(-c2cccc(CN3CCc4nc(-c5ccco5)ncc4C3)n2)c1.

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

The InChIKey is HLDNFRAPCUBVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-31-25(30)18-6-2-5-17(13-18)21-8-3-7-20(27-21)16-29-11-10-22-19(15-29)14-26-24(28-22)23-9-4-12-32-23/h2-9,12-14H,10-11,15-16H2,1H3.

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

methyl 3-[6-[[2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzoate has a molecular weight of 426.48 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[6-[[2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzoate is sourced from PubChem (CID 24916647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).