2-cyclopropyl-N-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-6-oxo-1H-pyrimidine-4-carboxamide

C18H15F4N3O2S — CID 136982687

IUPAC2-cyclopropyl-N-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESO=C(NC1(c2ccc(SC(F)(F)F)c(F)c2)CC1)c1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C18H15F4N3O2S/c19-11-7-10(3-4-13(11)28-18(20,21)22)17(5-6-17)25-16(27)12-8-14(26)24-15(23-12)9-1-2-9/h3-4,7-9H,1-2,5-6H2,(H,25,27)(H,23,24,26)
InChIKeyZNGPGAWGUUQQQQ-UHFFFAOYSA-N
MW413.40 g/mol
LogP3.82
Rot. Bonds5

About 2-cyclopropyl-N-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-6-oxo-1H-pyrimidine-4-carboxamide

2-cyclopropyl-N-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 136982687) has the molecular formula C18H15F4N3O2S and a molecular weight of 413.40 g/mol. Its IUPAC name is 2-cyclopropyl-N-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID136982687
Molecular FormulaC18H15F4N3O2S
Molecular Weight413.40 g/mol
Exact Mass413.08
IUPAC Name2-cyclopropyl-N-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESO=C(NC1(c2ccc(SC(F)(F)F)c(F)c2)CC1)c1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C18H15F4N3O2S/c19-11-7-10(3-4-13(11)28-18(20,21)22)17(5-6-17)25-16(27)12-8-14(26)24-15(23-12)9-1-2-9/h3-4,7-9H,1-2,5-6H2,(H,25,27)(H,23,24,26)
InChIKeyZNGPGAWGUUQQQQ-UHFFFAOYSA-N
XLogP3.82
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-cyclopropyl-N-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-6-oxo-1H-pyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-6-oxo-1H-pyrimidine-4-carboxamide (CID 136982687) is 2-cyclopropyl-N-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-6-oxo-1H-pyrimidine-4-carboxamide is O=C(NC1(c2ccc(SC(F)(F)F)c(F)c2)CC1)c1cc(=O)[nH]c(C2CC2)n1.
What is the InChIKey of 2-cyclopropyl-N-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is ZNGPGAWGUUQQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N3O2S/c19-11-7-10(3-4-13(11)28-18(20,21)22)17(5-6-17)25-16(27)12-8-14(26)24-15(23-12)9-1-2-9/h3-4,7-9H,1-2,5-6H2,(H,25,27)(H,23,24,26).
What are the key properties of 2-cyclopropyl-N-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-6-oxo-1H-pyrimidine-4-carboxamide?
2-cyclopropyl-N-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 413.40 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136982687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).