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

C19H19F4N3O2S — CID 136982575

IUPAC2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCC(C)[C@@H](NC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(SC(F)(F)F)c(F)c1
InChIInChI=1S/C19H19F4N3O2S/c1-9(2)16(11-5-6-14(12(20)7-11)29-19(21,22)23)26-18(28)13-8-15(27)25-17(24-13)10-3-4-10/h5-10,16H,3-4H2,1-2H3,(H,26,28)(H,24,25,27)/t16-/m1/s1
InChIKeyFQLWGTFIZGHFEV-MRXNPFEDSA-N
MW429.44 g/mol
LogP4.53
Rot. Bonds6

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

2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 136982575) has the molecular formula C19H19F4N3O2S and a molecular weight of 429.44 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID136982575
Molecular FormulaC19H19F4N3O2S
Molecular Weight429.44 g/mol
Exact Mass429.11
IUPAC Name2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCC(C)[C@@H](NC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(SC(F)(F)F)c(F)c1
InChIInChI=1S/C19H19F4N3O2S/c1-9(2)16(11-5-6-14(12(20)7-11)29-19(21,22)23)26-18(28)13-8-15(27)25-17(24-13)10-3-4-10/h5-10,16H,3-4H2,1-2H3,(H,26,28)(H,24,25,27)/t16-/m1/s1
InChIKeyFQLWGTFIZGHFEV-MRXNPFEDSA-N
XLogP4.53
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide (CID 136982575) is 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide is CC(C)[C@@H](NC(=O)c1cc(=O)[nH]c(C2CC2)n1)c1ccc(SC(F)(F)F)c(F)c1.
What is the InChIKey of 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is FQLWGTFIZGHFEV-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H19F4N3O2S/c1-9(2)16(11-5-6-14(12(20)7-11)29-19(21,22)23)26-18(28)13-8-15(27)25-17(24-13)10-3-4-10/h5-10,16H,3-4H2,1-2H3,(H,26,28)(H,24,25,27)/t16-/m1/s1.
What are the key properties of 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide?
2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 429.44 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136982575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).