3-[4-chloro-3-(3-methylbutanoyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C17H16ClF3N2O3 — CID 19009599

IUPAC3-[4-chloro-3-(3-methylbutanoyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCC(C)CC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C17H16ClF3N2O3/c1-9(2)6-13(24)11-7-10(4-5-12(11)18)23-15(25)8-14(17(19,20)21)22(3)16(23)26/h4-5,7-9H,6H2,1-3H3
InChIKeyLIHHNFWMHBDWFJ-UHFFFAOYSA-N
MW388.77 g/mol
LogP3.44
Rot. Bonds4

About 3-[4-chloro-3-(3-methylbutanoyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[4-chloro-3-(3-methylbutanoyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 19009599) has the molecular formula C17H16ClF3N2O3 and a molecular weight of 388.77 g/mol. Its IUPAC name is 3-[4-chloro-3-(3-methylbutanoyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-chloro-3-(3-methylbutanoyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID19009599
Molecular FormulaC17H16ClF3N2O3
Molecular Weight388.77 g/mol
Exact Mass388.08
IUPAC Name3-[4-chloro-3-(3-methylbutanoyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCC(C)CC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C17H16ClF3N2O3/c1-9(2)6-13(24)11-7-10(4-5-12(11)18)23-15(25)8-14(17(19,20)21)22(3)16(23)26/h4-5,7-9H,6H2,1-3H3
InChIKeyLIHHNFWMHBDWFJ-UHFFFAOYSA-N
XLogP3.44
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.77
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(3-methylbutanoyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[4-chloro-3-(3-methylbutanoyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 19009599) is 3-[4-chloro-3-(3-methylbutanoyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-chloro-3-(3-methylbutanoyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-chloro-3-(3-methylbutanoyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is CC(C)CC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl.
What is the InChIKey of 3-[4-chloro-3-(3-methylbutanoyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is LIHHNFWMHBDWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N2O3/c1-9(2)6-13(24)11-7-10(4-5-12(11)18)23-15(25)8-14(17(19,20)21)22(3)16(23)26/h4-5,7-9H,6H2,1-3H3.
What are the key properties of 3-[4-chloro-3-(3-methylbutanoyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[4-chloro-3-(3-methylbutanoyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 388.77 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(3-methylbutanoyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 19009599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).