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

C24H20Cl2N4O — CID 24909993

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

4-[6-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline (PubChem CID 24909993) has the molecular formula C24H20Cl2N4O and a molecular weight of 451.36 g/mol. Its IUPAC name is 4-[6-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline.

Molecular Properties

• Compound Name: 4-[6-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
• PubChem CID: 24909993
• Molecular Formula: C24H20Cl2N4O
• Molecular Weight: 451.36 g/mol
• Exact Mass: 450.10
• IUPAC Name: 4-[6-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
• SMILES: Nc1ccc(-c2ncc3c(n2)CCN(Cc2ccc(-c4ccc(Cl)cc4Cl)o2)C3)cc1
• InChI: InChI=1S/C24H20Cl2N4O/c25-17-3-7-20(21(26)11-17)23-8-6-19(31-23)14-30-10-9-22-16(13-30)12-28-24(29-22)15-1-4-18(27)5-2-15/h1-8,11-12H,9-10,13-14,27H2
• InChIKey: BAUJEOFPLSOWFQ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 68.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.36
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[6-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline (CID 24909993) is 4-[6-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline.

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

The canonical SMILES for 4-[6-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline is Nc1ccc(-c2ncc3c(n2)CCN(Cc2ccc(-c4ccc(Cl)cc4Cl)o2)C3)cc1.

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

The InChIKey is BAUJEOFPLSOWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N4O/c25-17-3-7-20(21(26)11-17)23-8-6-19(31-23)14-30-10-9-22-16(13-30)12-28-24(29-22)15-1-4-18(27)5-2-15/h1-8,11-12H,9-10,13-14,27H2.

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

4-[6-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline has a molecular weight of 451.36 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline is sourced from PubChem (CID 24909993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).