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

C25H21Cl2N5 — CID 24914424

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

4-[6-[[6-(3,5-dichlorophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline (PubChem CID 24914424) has the molecular formula C25H21Cl2N5 and a molecular weight of 462.38 g/mol. Its IUPAC name is 4-[6-[[6-(3,5-dichlorophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline.

Molecular Properties

• Compound Name: 4-[6-[[6-(3,5-dichlorophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
• PubChem CID: 24914424
• Molecular Formula: C25H21Cl2N5
• Molecular Weight: 462.38 g/mol
• Exact Mass: 461.12
• IUPAC Name: 4-[6-[[6-(3,5-dichlorophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
• SMILES: Nc1ccc(-c2ncc3c(n2)CCN(Cc2ccc(-c4cc(Cl)cc(Cl)c4)nc2)C3)cc1
• InChI: InChI=1S/C25H21Cl2N5/c26-20-9-18(10-21(27)11-20)23-6-1-16(12-29-23)14-32-8-7-24-19(15-32)13-30-25(31-24)17-2-4-22(28)5-3-17/h1-6,9-13H,7-8,14-15,28H2
• InChIKey: GQKUIXFCGIYLDK-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 67.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.38
LogP ≤ 5	5.65
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-[[6-(3,5-dichlorophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?

The IUPAC name of 4-[6-[[6-(3,5-dichlorophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline (CID 24914424) is 4-[6-[[6-(3,5-dichlorophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline.

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

The canonical SMILES for 4-[6-[[6-(3,5-dichlorophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline is Nc1ccc(-c2ncc3c(n2)CCN(Cc2ccc(-c4cc(Cl)cc(Cl)c4)nc2)C3)cc1.

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

The InChIKey is GQKUIXFCGIYLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N5/c26-20-9-18(10-21(27)11-20)23-6-1-16(12-29-23)14-32-8-7-24-19(15-32)13-30-25(31-24)17-2-4-22(28)5-3-17/h1-6,9-13H,7-8,14-15,28H2.

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

4-[6-[[6-(3,5-dichlorophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline has a molecular weight of 462.38 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[6-(3,5-dichlorophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline is sourced from PubChem (CID 24914424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).