3-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-5,6-dimethylpyrimidin-4-one

C16H17F3N2O2 — CID 75501776

IUPAC3-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-5,6-dimethylpyrimidin-4-one
SMILESCc1ncn(CC(O)Cc2ccc(C(F)(F)F)cc2)c(=O)c1C
InChIInChI=1S/C16H17F3N2O2/c1-10-11(2)20-9-21(15(10)23)8-14(22)7-12-3-5-13(6-4-12)16(17,18)19/h3-6,9,14,22H,7-8H2,1-2H3
InChIKeyLBOKQOCAMJNTEK-UHFFFAOYSA-N
MW326.32 g/mol
LogP2.48
Rot. Bonds4

About 3-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-5,6-dimethylpyrimidin-4-one

3-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-5,6-dimethylpyrimidin-4-one (PubChem CID 75501776) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-5,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-5,6-dimethylpyrimidin-4-one
PubChem CID75501776
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name3-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-5,6-dimethylpyrimidin-4-one
SMILESCc1ncn(CC(O)Cc2ccc(C(F)(F)F)cc2)c(=O)c1C
InChIInChI=1S/C16H17F3N2O2/c1-10-11(2)20-9-21(15(10)23)8-14(22)7-12-3-5-13(6-4-12)16(17,18)19/h3-6,9,14,22H,7-8H2,1-2H3
InChIKeyLBOKQOCAMJNTEK-UHFFFAOYSA-N
XLogP2.48
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5,6-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidin-4-one
CID 86792598
3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6-dimethylpyrimidin-4-one
CID 86786950
(2S)-1-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 97327253
1-(2-pyridin-2-ylimidazol-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 109411339
1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazole-3-carbonitrile
CID 97327223
1-(2,5-dimethylpyrazol-3-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 115811618
3-(2,3-dihydroxypropyl)-5-iodo-6-methylpyrimidin-4-one
CID 82850471
3-(3-chloro-2-hydroxypropyl)-5-iodo-6-methylpyrimidin-4-one
CID 112560376
1-methoxy-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 62606366
5,5,5-trifluoro-1-[4-(trifluoromethyl)phenyl]pentan-2-ol
CID 79953429
4,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-ol
CID 115791046
(2S)-1-(4-nitropyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 97243210

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-5,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-5,6-dimethylpyrimidin-4-one (CID 75501776) is 3-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-5,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-5,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-5,6-dimethylpyrimidin-4-one is Cc1ncn(CC(O)Cc2ccc(C(F)(F)F)cc2)c(=O)c1C.
What is the InChIKey of 3-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-5,6-dimethylpyrimidin-4-one?
The InChIKey is LBOKQOCAMJNTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-10-11(2)20-9-21(15(10)23)8-14(22)7-12-3-5-13(6-4-12)16(17,18)19/h3-6,9,14,22H,7-8H2,1-2H3.
What are the key properties of 3-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-5,6-dimethylpyrimidin-4-one?
3-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-5,6-dimethylpyrimidin-4-one has a molecular weight of 326.32 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-5,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 75501776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).