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

C18H16F3N3O2S — CID 136982835

IUPAC2-cyclopropyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-1H-pyrimidine-4-carboxamide
SMILESO=C(NC1(c2ccc(SC(F)(F)F)cc2)CC1)c1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C18H16F3N3O2S/c19-18(20,21)27-12-5-3-11(4-6-12)17(7-8-17)24-16(26)13-9-14(25)23-15(22-13)10-1-2-10/h3-6,9-10H,1-2,7-8H2,(H,24,26)(H,22,23,25)
InChIKeyUVNPTOJINUIDIB-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.68
Rot. Bonds5

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

2-cyclopropyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-1H-pyrimidine-4-carboxamide (PubChem CID 136982835) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-cyclopropyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-1H-pyrimidine-4-carboxamide
PubChem CID136982835
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC Name2-cyclopropyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-1H-pyrimidine-4-carboxamide
SMILESO=C(NC1(c2ccc(SC(F)(F)F)cc2)CC1)c1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C18H16F3N3O2S/c19-18(20,21)27-12-5-3-11(4-6-12)17(7-8-17)24-16(26)13-9-14(25)23-15(22-13)10-1-2-10/h3-6,9-10H,1-2,7-8H2,(H,24,26)(H,22,23,25)
InChIKeyUVNPTOJINUIDIB-UHFFFAOYSA-N
XLogP3.68
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-4-[2-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]acetyl]-1H-pyrimidin-6-one
CID 159911595
N-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982698
2-cyclopropyl-6-oxo-N-(1-pyrimidin-2-ylcyclobutyl)-1H-pyrimidine-4-carboxamide
CID 166265824
2-cyclopentyl-N-(1-methylcyclodecyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 166481475
N-[1-[3-fluoro-4-(trifluoromethyl)phenyl]cyclopropyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982598
2-methyl-6-oxo-N-[1-[4-(trifluoromethoxy)phenyl]cyclobutyl]-1H-pyrimidine-4-carboxamide
CID 137126245
2-cyclopropyl-6-oxo-N-[(3-oxocyclobutyl)methyl]-1H-pyrimidine-4-carboxamide
CID 167759812
2-cyclopropyl-6-oxo-N-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide
CID 136982840
2-cyclopropyl-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 154865335
2-cyclopropyl-N-[2-[3-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982838
2-cyclopropyl-6-oxo-N-[1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 136982685
2-cyclopropyl-6-oxo-N-[(1R)-1-(4-propan-2-ylphenyl)ethyl]-1H-pyrimidine-4-carboxamide
CID 136982709

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-cyclopropyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-1H-pyrimidine-4-carboxamide (CID 136982835) is 2-cyclopropyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-1H-pyrimidine-4-carboxamide is O=C(NC1(c2ccc(SC(F)(F)F)cc2)CC1)c1cc(=O)[nH]c(C2CC2)n1.
What is the InChIKey of 2-cyclopropyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-1H-pyrimidine-4-carboxamide?
The InChIKey is UVNPTOJINUIDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c19-18(20,21)27-12-5-3-11(4-6-12)17(7-8-17)24-16(26)13-9-14(25)23-15(22-13)10-1-2-10/h3-6,9-10H,1-2,7-8H2,(H,24,26)(H,22,23,25).
What are the key properties of 2-cyclopropyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-1H-pyrimidine-4-carboxamide?
2-cyclopropyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-1H-pyrimidine-4-carboxamide has a molecular weight of 395.41 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136982835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).