4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile

C13H9F4N3O — CID 141056490

IUPAC4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCC1=C(C#N)C(c2cc(C(F)(F)F)ccc2F)NC(=O)N1
InChIInChI=1S/C13H9F4N3O/c1-6-9(5-18)11(20-12(21)19-6)8-4-7(13(15,16)17)2-3-10(8)14/h2-4,11H,1H3,(H2,19,20,21)
InChIKeyMNHRRXSUTWCKBQ-UHFFFAOYSA-N
MW299.23 g/mol
LogP3.00
Rot. Bonds1

About 4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile

4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile (PubChem CID 141056490) has the molecular formula C13H9F4N3O and a molecular weight of 299.23 g/mol. Its IUPAC name is 4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
PubChem CID141056490
Molecular FormulaC13H9F4N3O
Molecular Weight299.23 g/mol
Exact Mass299.07
IUPAC Name4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCC1=C(C#N)C(c2cc(C(F)(F)F)ccc2F)NC(=O)N1
InChIInChI=1S/C13H9F4N3O/c1-6-9(5-18)11(20-12(21)19-6)8-4-7(13(15,16)17)2-3-10(8)14/h2-4,11H,1H3,(H2,19,20,21)
InChIKeyMNHRRXSUTWCKBQ-UHFFFAOYSA-N
XLogP3.00
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-Benzyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
CID 790168
Urea, 1-(alpha-methyl-m-trifluoromethylphenethyl)-
CID 98051
1-[1-(4-Cyanophenyl)ethyl]-3-cyclopentylurea
CID 45887049
1-[(3-Cyanophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea
CID 48957649
N-[(3-cyanophenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide
CID 71861963
N-[(3-cyanophenyl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 75435513
[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]urea
CID 118753386
1-[2-(Dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 133875332
1-(2-Cyanoethyl)-1-cyclohexyl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 172435773
1-[2-(Dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 177642291
1-[(2,4-Difluorophenyl)methyl]-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 32247055
US20250002452, Example 5
CID 169150528

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile (CID 141056490) is 4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile is CC1=C(C#N)C(c2cc(C(F)(F)F)ccc2F)NC(=O)N1.
What is the InChIKey of 4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The InChIKey is MNHRRXSUTWCKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4N3O/c1-6-9(5-18)11(20-12(21)19-6)8-4-7(13(15,16)17)2-3-10(8)14/h2-4,11H,1H3,(H2,19,20,21).
What are the key properties of 4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile has a molecular weight of 299.23 g/mol, XLogP of 3.00, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 141056490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).