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

C25H22BrN5 — CID 24911358

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

4-[6-[[4-(3-bromophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline (PubChem CID 24911358) has the molecular formula C25H22BrN5 and a molecular weight of 472.39 g/mol. Its IUPAC name is 4-[6-[[4-(3-bromophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline.

Molecular Properties

• Compound Name: 4-[6-[[4-(3-bromophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
• PubChem CID: 24911358
• Molecular Formula: C25H22BrN5
• Molecular Weight: 472.39 g/mol
• Exact Mass: 471.11
• IUPAC Name: 4-[6-[[4-(3-bromophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
• SMILES: Nc1ccc(-c2ncc3c(n2)CCN(Cc2cnccc2-c2cccc(Br)c2)C3)cc1
• InChI: InChI=1S/C25H22BrN5/c26-21-3-1-2-18(12-21)23-8-10-28-13-19(23)15-31-11-9-24-20(16-31)14-29-25(30-24)17-4-6-22(27)7-5-17/h1-8,10,12-14H,9,11,15-16,27H2
• InChIKey: BYWJIRQNDZXFMV-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 67.93 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	472.39
LogP ≤ 5	5.11
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-[[4-(3-bromophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?

The IUPAC name of 4-[6-[[4-(3-bromophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline (CID 24911358) is 4-[6-[[4-(3-bromophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline.

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

The canonical SMILES for 4-[6-[[4-(3-bromophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline is Nc1ccc(-c2ncc3c(n2)CCN(Cc2cnccc2-c2cccc(Br)c2)C3)cc1.

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

The InChIKey is BYWJIRQNDZXFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN5/c26-21-3-1-2-18(12-21)23-8-10-28-13-19(23)15-31-11-9-24-20(16-31)14-29-25(30-24)17-4-6-22(27)7-5-17/h1-8,10,12-14H,9,11,15-16,27H2.

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

4-[6-[[4-(3-bromophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline has a molecular weight of 472.39 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[4-(3-bromophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline is sourced from PubChem (CID 24911358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).