3-[4-chloro-2-fluoro-5-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C17H14ClF4N3O4 — CID 145100283

IUPAC3-[4-chloro-2-fluoro-5-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(C3=NOC(C)(CO)C3)c(Cl)cc2F)c1=O
InChIInChI=1S/C17H14ClF4N3O4/c1-16(7-26)6-11(23-29-16)8-3-12(10(19)4-9(8)18)25-14(27)5-13(17(20,21)22)24(2)15(25)28/h3-5,26H,6-7H2,1-2H3
InChIKeyUVBSZKPUZMZQNH-UHFFFAOYSA-N
MW435.76 g/mol
LogP2.22
Rot. Bonds3

About 3-[4-chloro-2-fluoro-5-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[4-chloro-2-fluoro-5-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 145100283) has the molecular formula C17H14ClF4N3O4 and a molecular weight of 435.76 g/mol. Its IUPAC name is 3-[4-chloro-2-fluoro-5-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-chloro-2-fluoro-5-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID145100283
Molecular FormulaC17H14ClF4N3O4
Molecular Weight435.76 g/mol
Exact Mass435.06
IUPAC Name3-[4-chloro-2-fluoro-5-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(C3=NOC(C)(CO)C3)c(Cl)cc2F)c1=O
InChIInChI=1S/C17H14ClF4N3O4/c1-16(7-26)6-11(23-29-16)8-3-12(10(19)4-9(8)18)25-14(27)5-13(17(20,21)22)24(2)15(25)28/h3-5,26H,6-7H2,1-2H3
InChIKeyUVBSZKPUZMZQNH-UHFFFAOYSA-N
XLogP2.22
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.76
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-fluoro-5-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[4-chloro-2-fluoro-5-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 145100283) is 3-[4-chloro-2-fluoro-5-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-chloro-2-fluoro-5-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-chloro-2-fluoro-5-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(C3=NOC(C)(CO)C3)c(Cl)cc2F)c1=O.
What is the InChIKey of 3-[4-chloro-2-fluoro-5-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is UVBSZKPUZMZQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF4N3O4/c1-16(7-26)6-11(23-29-16)8-3-12(10(19)4-9(8)18)25-14(27)5-13(17(20,21)22)24(2)15(25)28/h3-5,26H,6-7H2,1-2H3.
What are the key properties of 3-[4-chloro-2-fluoro-5-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[4-chloro-2-fluoro-5-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 435.76 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-fluoro-5-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 145100283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).