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

C22H18N6O3 — CID 24909298

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

6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 24909298) has the molecular formula C22H18N6O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is 6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• PubChem CID: 24909298
• Molecular Formula: C22H18N6O3
• Molecular Weight: 414.43 g/mol
• Exact Mass: 414.14
• IUPAC Name: 6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• SMILES: O=[N+]([O-])c1cccc(-c2ccc(CN3CCc4nc(-c5cncnc5)ncc4C3)o2)c1
• InChI: InChI=1S/C22H18N6O3/c29-28(30)18-3-1-2-15(8-18)21-5-4-19(31-21)13-27-7-6-20-17(12-27)11-25-22(26-20)16-9-23-14-24-10-16/h1-5,8-11,14H,6-7,12-13H2
• InChIKey: XPZDLISLZWDPEH-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 111.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.43
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 24909298) is 6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

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

The canonical SMILES for 6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is O=[N+]([O-])c1cccc(-c2ccc(CN3CCc4nc(-c5cncnc5)ncc4C3)o2)c1.

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

The InChIKey is XPZDLISLZWDPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3/c29-28(30)18-3-1-2-15(8-18)21-5-4-19(31-21)13-27-7-6-20-17(12-27)11-25-22(26-20)16-9-23-14-24-10-16/h1-5,8-11,14H,6-7,12-13H2.

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

6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 414.43 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 24909298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).