2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-propylbenzamide

C16H14ClF4N3O3 — CID 19832677

IUPAC2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-propylbenzamide
SMILESCCCNC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C16H14ClF4N3O3/c1-3-4-22-14(26)8-5-11(10(18)6-9(8)17)24-13(25)7-12(16(19,20)21)23(2)15(24)27/h5-7H,3-4H2,1-2H3,(H,22,26)
InChIKeyAOMYYEKOFZLDTF-UHFFFAOYSA-N
MW407.75 g/mol
LogP2.49
Rot. Bonds4

About 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-propylbenzamide

2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-propylbenzamide (PubChem CID 19832677) has the molecular formula C16H14ClF4N3O3 and a molecular weight of 407.75 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-propylbenzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-propylbenzamide
PubChem CID19832677
Molecular FormulaC16H14ClF4N3O3
Molecular Weight407.75 g/mol
Exact Mass407.07
IUPAC Name2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-propylbenzamide
SMILESCCCNC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C16H14ClF4N3O3/c1-3-4-22-14(26)8-5-11(10(18)6-9(8)17)24-13(25)7-12(16(19,20)21)23(2)15(24)27/h5-7H,3-4H2,1-2H3,(H,22,26)
InChIKeyAOMYYEKOFZLDTF-UHFFFAOYSA-N
XLogP2.49
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.75
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
CID 158293375
ethyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 12993856
N-(butan-2-ylsulfamoyl)-2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
CID 18620569
N-(tert-butylsulfamoyl)-2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
CID 18620565
2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-N-prop-2-enylbenzamide
CID 19832671
3-(4-chloro-2-fluoro-5-propylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 174518942
methyl (1Z)-2-chloro-4-fluoro-N-methoxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarboximidate
CID 18740540
2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-prop-2-ynylbenzenecarbothioamide
CID 139895943
cyclopentyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 23042397
ethyl N-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]carbamate
CID 18960425
2-chloro-4-fluoro-5-[3-methyl-6-oxo-2-sulfanylidene-4-(trifluoromethyl)pyrimidin-1-yl]-N-[[prop-2-enyl(propyl)amino]methyl]benzamide
CID 58776130
2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2-methylpropyl)benzenecarbothioamide
CID 150223828

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-propylbenzamide?
The IUPAC name of 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-propylbenzamide (CID 19832677) is 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-propylbenzamide.
What is the SMILES notation for 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-propylbenzamide?
The canonical SMILES for 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-propylbenzamide is CCCNC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-propylbenzamide?
The InChIKey is AOMYYEKOFZLDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF4N3O3/c1-3-4-22-14(26)8-5-11(10(18)6-9(8)17)24-13(25)7-12(16(19,20)21)23(2)15(24)27/h5-7H,3-4H2,1-2H3,(H,22,26).
What are the key properties of 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-propylbenzamide?
2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-propylbenzamide has a molecular weight of 407.75 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-propylbenzamide is sourced from PubChem (CID 19832677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).