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

C26H22F3N5 — CID 24913983

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

4-[6-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline (PubChem CID 24913983) has the molecular formula C26H22F3N5 and a molecular weight of 461.49 g/mol. Its IUPAC name is 4-[6-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline.

Molecular Properties

• Compound Name: 4-[6-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
• PubChem CID: 24913983
• Molecular Formula: C26H22F3N5
• Molecular Weight: 461.49 g/mol
• Exact Mass: 461.18
• IUPAC Name: 4-[6-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
• SMILES: Nc1ccc(-c2ncc3c(n2)CCN(Cc2ccc(-c4cccc(C(F)(F)F)c4)nc2)C3)cc1
• InChI: InChI=1S/C26H22F3N5/c27-26(28,29)21-3-1-2-19(12-21)23-9-4-17(13-31-23)15-34-11-10-24-20(16-34)14-32-25(33-24)18-5-7-22(30)8-6-18/h1-9,12-14H,10-11,15-16,30H2
• InChIKey: IIUZJAZKHACOJG-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 67.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.49
LogP ≤ 5	5.36
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-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?

The IUPAC name of 4-[6-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline (CID 24913983) is 4-[6-[[6-[3-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?

The canonical SMILES for 4-[6-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline is Nc1ccc(-c2ncc3c(n2)CCN(Cc2ccc(-c4cccc(C(F)(F)F)c4)nc2)C3)cc1.

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

The InChIKey is IIUZJAZKHACOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5/c27-26(28,29)21-3-1-2-19(12-21)23-9-4-17(13-31-23)15-34-11-10-24-20(16-34)14-32-25(33-24)18-5-7-22(30)8-6-18/h1-9,12-14H,10-11,15-16,30H2.

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

4-[6-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline has a molecular weight of 461.49 g/mol, XLogP of 5.36, 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-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline is sourced from PubChem (CID 24913983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).