1-[[7-methyl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]sulfanyl]propan-2-ol;3-(trifluoromethyl)pyridine

C25H27F6N5OS — CID 143545529

About 1-[[7-methyl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]sulfanyl]propan-2-ol;3-(trifluoromethyl)pyridine

1-[[7-methyl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]sulfanyl]propan-2-ol;3-(trifluoromethyl)pyridine (PubChem CID 143545529) has the molecular formula C25H27F6N5OS and a molecular weight of 559.58 g/mol. Its IUPAC name is 1-[[7-methyl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]sulfanyl]propan-2-ol;3-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 1-[[7-methyl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]sulfanyl]propan-2-ol;3-(trifluoromethyl)pyridine
• PubChem CID: 143545529
• Molecular Formula: C25H27F6N5OS
• Molecular Weight: 559.58 g/mol
• Exact Mass: 559.18
• IUPAC Name: 1-[[7-methyl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]sulfanyl]propan-2-ol;3-(trifluoromethyl)pyridine
• SMILES: CC(O)CSc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(C)CC2.FC(F)(F)c1cccnc1
• InChI: InChI=1S/C19H23F3N4OS.C6H4F3N/c1-12(27)11-28-18-24-16-8-10-26(2)9-7-15(16)17(25-18)23-14-5-3-13(4-6-14)19(20,21)22;7-6(8,9)5-2-1-3-10-4-5/h3-6,12,27H,7-11H2,1-2H3,(H,23,24,25);1-4H
• InChIKey: QJGFNSXYGKOVSG-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 74.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.58
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[7-methyl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]sulfanyl]propan-2-ol;3-(trifluoromethyl)pyridine?

The IUPAC name of 1-[[7-methyl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]sulfanyl]propan-2-ol;3-(trifluoromethyl)pyridine (CID 143545529) is 1-[[7-methyl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]sulfanyl]propan-2-ol;3-(trifluoromethyl)pyridine.

What is the SMILES notation for 1-[[7-methyl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]sulfanyl]propan-2-ol;3-(trifluoromethyl)pyridine?

The canonical SMILES for 1-[[7-methyl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]sulfanyl]propan-2-ol;3-(trifluoromethyl)pyridine is CC(O)CSc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(C)CC2.FC(F)(F)c1cccnc1.

What is the InChIKey of 1-[[7-methyl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]sulfanyl]propan-2-ol;3-(trifluoromethyl)pyridine?

The InChIKey is QJGFNSXYGKOVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4OS.C6H4F3N/c1-12(27)11-28-18-24-16-8-10-26(2)9-7-15(16)17(25-18)23-14-5-3-13(4-6-14)19(20,21)22;7-6(8,9)5-2-1-3-10-4-5/h3-6,12,27H,7-11H2,1-2H3,(H,23,24,25);1-4H.

What are the key properties of 1-[[7-methyl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]sulfanyl]propan-2-ol;3-(trifluoromethyl)pyridine?

1-[[7-methyl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]sulfanyl]propan-2-ol;3-(trifluoromethyl)pyridine has a molecular weight of 559.58 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-methyl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]sulfanyl]propan-2-ol;3-(trifluoromethyl)pyridine is sourced from PubChem (CID 143545529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).