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

C18H18F3N3O2S — CID 137126126

IUPAC2-cyclopropyl-6-oxo-N-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-1H-pyrimidine-4-carboxamide
SMILESCC(C)(NC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C18H18F3N3O2S/c1-17(2,11-5-7-12(8-6-11)27-18(19,20)21)24-16(26)13-9-14(25)23-15(22-13)10-3-4-10/h5-10H,3-4H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyRWIAVMJZRYHEBZ-UHFFFAOYSA-N
MW397.42 g/mol
LogP3.92
Rot. Bonds5

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

2-cyclopropyl-6-oxo-N-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-1H-pyrimidine-4-carboxamide (PubChem CID 137126126) has the molecular formula C18H18F3N3O2S and a molecular weight of 397.42 g/mol. Its IUPAC name is 2-cyclopropyl-6-oxo-N-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-6-oxo-N-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-1H-pyrimidine-4-carboxamide
PubChem CID137126126
Molecular FormulaC18H18F3N3O2S
Molecular Weight397.42 g/mol
Exact Mass397.11
IUPAC Name2-cyclopropyl-6-oxo-N-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-1H-pyrimidine-4-carboxamide
SMILESCC(C)(NC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C18H18F3N3O2S/c1-17(2,11-5-7-12(8-6-11)27-18(19,20)21)24-16(26)13-9-14(25)23-15(22-13)10-3-4-10/h5-10H,3-4H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyRWIAVMJZRYHEBZ-UHFFFAOYSA-N
XLogP3.92
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-oxo-N-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-cyclopropyl-6-oxo-N-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-1H-pyrimidine-4-carboxamide (CID 137126126) is 2-cyclopropyl-6-oxo-N-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-6-oxo-N-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-6-oxo-N-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-1H-pyrimidine-4-carboxamide is CC(C)(NC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-cyclopropyl-6-oxo-N-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-1H-pyrimidine-4-carboxamide?
The InChIKey is RWIAVMJZRYHEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2S/c1-17(2,11-5-7-12(8-6-11)27-18(19,20)21)24-16(26)13-9-14(25)23-15(22-13)10-3-4-10/h5-10H,3-4H2,1-2H3,(H,24,26)(H,22,23,25).
What are the key properties of 2-cyclopropyl-6-oxo-N-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-1H-pyrimidine-4-carboxamide?
2-cyclopropyl-6-oxo-N-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-1H-pyrimidine-4-carboxamide has a molecular weight of 397.42 g/mol, XLogP of 3.92, 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-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 137126126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).