N-(2-chloroethyl)-4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,3,5-triazin-2-amine

C27H28ClF3N8O — CID 178172007

About N-(2-chloroethyl)-4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,3,5-triazin-2-amine

N-(2-chloroethyl)-4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,3,5-triazin-2-amine (PubChem CID 178172007) has the molecular formula C27H28ClF3N8O and a molecular weight of 573.02 g/mol. Its IUPAC name is N-(2-chloroethyl)-4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: N-(2-chloroethyl)-4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,3,5-triazin-2-amine
• PubChem CID: 178172007
• Molecular Formula: C27H28ClF3N8O
• Molecular Weight: 573.02 g/mol
• Exact Mass: 572.20
• IUPAC Name: N-(2-chloroethyl)-4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,3,5-triazin-2-amine
• SMILES: COc1ncnc(C2CC2)c1-c1ncnc(N(CCCl)Cc2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)n1
• InChI: InChI=1S/C27H28ClF3N8O/c1-16(2)39-13-20(27(29,30)31)36-24(39)19-6-4-17(5-7-19)12-38(11-10-28)26-35-15-33-23(37-26)21-22(18-8-9-18)32-14-34-25(21)40-3/h4-7,13-16,18H,8-12H2,1-3H3
• InChIKey: WLAGFPIQZQCXEM-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 94.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.02
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,3,5-triazin-2-amine?

The IUPAC name of N-(2-chloroethyl)-4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,3,5-triazin-2-amine (CID 178172007) is N-(2-chloroethyl)-4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,3,5-triazin-2-amine.

What is the SMILES notation for N-(2-chloroethyl)-4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,3,5-triazin-2-amine?

The canonical SMILES for N-(2-chloroethyl)-4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,3,5-triazin-2-amine is COc1ncnc(C2CC2)c1-c1ncnc(N(CCCl)Cc2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)n1.

What is the InChIKey of N-(2-chloroethyl)-4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,3,5-triazin-2-amine?

The InChIKey is WLAGFPIQZQCXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N8O/c1-16(2)39-13-20(27(29,30)31)36-24(39)19-6-4-17(5-7-19)12-38(11-10-28)26-35-15-33-23(37-26)21-22(18-8-9-18)32-14-34-25(21)40-3/h4-7,13-16,18H,8-12H2,1-3H3.

What are the key properties of N-(2-chloroethyl)-4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,3,5-triazin-2-amine?

N-(2-chloroethyl)-4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,3,5-triazin-2-amine has a molecular weight of 573.02 g/mol, XLogP of 5.92, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloroethyl)-4-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 178172007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).