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

C22H18N4O5 — CID 135861622

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

2-(furan-2-yl)-6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861622) has the molecular formula C22H18N4O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is 2-(furan-2-yl)-6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(furan-2-yl)-6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135861622
• Molecular Formula: C22H18N4O5
• Molecular Weight: 418.41 g/mol
• Exact Mass: 418.13
• IUPAC Name: 2-(furan-2-yl)-6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(-c2ccco2)nc2c1CN(Cc1ccc(-c3cccc([N+](=O)[O-])c3)o1)CC2
• InChI: InChI=1S/C22H18N4O5/c27-22-17-13-25(9-8-18(17)23-21(24-22)20-5-2-10-30-20)12-16-6-7-19(31-16)14-3-1-4-15(11-14)26(28)29/h1-7,10-11H,8-9,12-13H2,(H,23,24,27)
• InChIKey: IFRQFGYOCXURIA-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 118.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.41
LogP ≤ 5	3.76
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 2-(furan-2-yl)-6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 2-(furan-2-yl)-6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861622) is 2-(furan-2-yl)-6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-(furan-2-yl)-6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccco2)nc2c1CN(Cc1ccc(-c3cccc([N+](=O)[O-])c3)o1)CC2.

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

The InChIKey is IFRQFGYOCXURIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5/c27-22-17-13-25(9-8-18(17)23-21(24-22)20-5-2-10-30-20)12-16-6-7-19(31-16)14-3-1-4-15(11-14)26(28)29/h1-7,10-11H,8-9,12-13H2,(H,23,24,27).

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

2-(furan-2-yl)-6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 418.41 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(furan-2-yl)-6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).