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

C15H12ClF4N3O3 — CID 70035592

IUPAC2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propanamide
SMILESCC(C(N)=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H12ClF4N3O3/c1-6(13(21)25)7-3-10(9(17)4-8(7)16)23-12(24)5-11(15(18,19)20)22(2)14(23)26/h3-6H,1-2H3,(H2,21,25)
InChIKeyMRYMDEUWNZDYFF-UHFFFAOYSA-N
MW393.72 g/mol
LogP1.94
Rot. Bonds3

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

2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propanamide (PubChem CID 70035592) has the molecular formula C15H12ClF4N3O3 and a molecular weight of 393.72 g/mol. Its IUPAC name is 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propanamide.

Molecular Properties

Compound Name2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propanamide
PubChem CID70035592
Molecular FormulaC15H12ClF4N3O3
Molecular Weight393.72 g/mol
Exact Mass393.05
IUPAC Name2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propanamide
SMILESCC(C(N)=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H12ClF4N3O3/c1-6(13(21)25)7-3-10(9(17)4-8(7)16)23-12(24)5-11(15(18,19)20)22(2)14(23)26/h3-6H,1-2H3,(H2,21,25)
InChIKeyMRYMDEUWNZDYFF-UHFFFAOYSA-N
XLogP1.94
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.72
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propanamide?
The IUPAC name of 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propanamide (CID 70035592) is 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propanamide.
What is the SMILES notation for 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propanamide?
The canonical SMILES for 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propanamide is CC(C(N)=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propanamide?
The InChIKey is MRYMDEUWNZDYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF4N3O3/c1-6(13(21)25)7-3-10(9(17)4-8(7)16)23-12(24)5-11(15(18,19)20)22(2)14(23)26/h3-6H,1-2H3,(H2,21,25).
What are the key properties of 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propanamide?
2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propanamide has a molecular weight of 393.72 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propanamide is sourced from PubChem (CID 70035592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).