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

C17H17ClF3N3O3 — CID 146323956

IUPAC3-[4-chloro-3-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)-2H-pyrimidin-4-one
SMILESCN1CN(c2ccc(Cl)c(C3=NOC(C)(CO)C3)c2)C(=O)C=C1C(F)(F)F
InChIInChI=1S/C17H17ClF3N3O3/c1-16(8-25)7-13(22-27-16)11-5-10(3-4-12(11)18)24-9-23(2)14(6-15(24)26)17(19,20)21/h3-6,25H,7-9H2,1-2H3
InChIKeyYTVNJHNMMWYHCP-UHFFFAOYSA-N
MW403.79 g/mol
LogP2.90
Rot. Bonds3

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

3-[4-chloro-3-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)-2H-pyrimidin-4-one (PubChem CID 146323956) has the molecular formula C17H17ClF3N3O3 and a molecular weight of 403.79 g/mol. Its IUPAC name is 3-[4-chloro-3-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)-2H-pyrimidin-4-one.

Molecular Properties

Compound Name3-[4-chloro-3-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)-2H-pyrimidin-4-one
PubChem CID146323956
Molecular FormulaC17H17ClF3N3O3
Molecular Weight403.79 g/mol
Exact Mass403.09
IUPAC Name3-[4-chloro-3-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)-2H-pyrimidin-4-one
SMILESCN1CN(c2ccc(Cl)c(C3=NOC(C)(CO)C3)c2)C(=O)C=C1C(F)(F)F
InChIInChI=1S/C17H17ClF3N3O3/c1-16(8-25)7-13(22-27-16)11-5-10(3-4-12(11)18)24-9-23(2)14(6-15(24)26)17(19,20)21/h3-6,25H,7-9H2,1-2H3
InChIKeyYTVNJHNMMWYHCP-UHFFFAOYSA-N
XLogP2.90
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.79
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)-2H-pyrimidin-4-one?
The IUPAC name of 3-[4-chloro-3-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)-2H-pyrimidin-4-one (CID 146323956) is 3-[4-chloro-3-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)-2H-pyrimidin-4-one.
What is the SMILES notation for 3-[4-chloro-3-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)-2H-pyrimidin-4-one?
The canonical SMILES for 3-[4-chloro-3-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)-2H-pyrimidin-4-one is CN1CN(c2ccc(Cl)c(C3=NOC(C)(CO)C3)c2)C(=O)C=C1C(F)(F)F.
What is the InChIKey of 3-[4-chloro-3-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)-2H-pyrimidin-4-one?
The InChIKey is YTVNJHNMMWYHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O3/c1-16(8-25)7-13(22-27-16)11-5-10(3-4-12(11)18)24-9-23(2)14(6-15(24)26)17(19,20)21/h3-6,25H,7-9H2,1-2H3.
What are the key properties of 3-[4-chloro-3-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)-2H-pyrimidin-4-one?
3-[4-chloro-3-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)-2H-pyrimidin-4-one has a molecular weight of 403.79 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1-methyl-6-(trifluoromethyl)-2H-pyrimidin-4-one is sourced from PubChem (CID 146323956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).