2-N-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

C24H24F6N6O — CID 58972641

About 2-N-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

2-N-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 58972641) has the molecular formula C24H24F6N6O and a molecular weight of 526.49 g/mol. Its IUPAC name is 2-N-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
• PubChem CID: 58972641
• Molecular Formula: C24H24F6N6O
• Molecular Weight: 526.49 g/mol
• Exact Mass: 526.19
• IUPAC Name: 2-N-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
• SMILES: COCCNc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
• InChI: InChI=1S/C24H24F6N6O/c1-37-14-11-32-22-34-19-9-13-36(21-18(24(28,29)30)3-2-10-31-21)12-8-17(19)20(35-22)33-16-6-4-15(5-7-16)23(25,26)27/h2-7,10H,8-9,11-14H2,1H3,(H2,32,33,34,35)
• InChIKey: MSVQYLQJVHJBKW-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 75.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?

The IUPAC name of 2-N-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (CID 58972641) is 2-N-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.

What is the SMILES notation for 2-N-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?

The canonical SMILES for 2-N-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is COCCNc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2.

What is the InChIKey of 2-N-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?

The InChIKey is MSVQYLQJVHJBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6N6O/c1-37-14-11-32-22-34-19-9-13-36(21-18(24(28,29)30)3-2-10-31-21)12-8-17(19)20(35-22)33-16-6-4-15(5-7-16)23(25,26)27/h2-7,10H,8-9,11-14H2,1H3,(H2,32,33,34,35).

What are the key properties of 2-N-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?

2-N-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 526.49 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 58972641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).