3-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]propanoic acid

C13H17F3N2O3 — CID 115521539

IUPAC3-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(CCCC(F)(F)F)c(C)c1CCC(=O)O
InChIInChI=1S/C13H17F3N2O3/c1-8-10(4-5-11(19)20)9(2)18(12(21)17-8)7-3-6-13(14,15)16/h3-7H2,1-2H3,(H,19,20)
InChIKeyYNNGDGKWIZWFIO-UHFFFAOYSA-N
MW306.28 g/mol
LogP2.22
Rot. Bonds6

About 3-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]propanoic acid

3-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]propanoic acid (PubChem CID 115521539) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 3-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]propanoic acid
PubChem CID115521539
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Name3-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(CCCC(F)(F)F)c(C)c1CCC(=O)O
InChIInChI=1S/C13H17F3N2O3/c1-8-10(4-5-11(19)20)9(2)18(12(21)17-8)7-3-6-13(14,15)16/h3-7H2,1-2H3,(H,19,20)
InChIKeyYNNGDGKWIZWFIO-UHFFFAOYSA-N
XLogP2.22
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4,6-Dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]acetic acid
CID 43145190
3-[4,6-Dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid
CID 43327715
2-[4,6-Dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid
CID 62097253
3-[4,6-Dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid
CID 63227196
2-[4,6-Dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]acetic acid
CID 63227242
2-[4,6-Dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid
CID 63227243
3-[4,6-Dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]-2-methylpropanoic acid
CID 65293738
3-[4,6-Dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]-2-methylpropanoic acid
CID 65294024
2-[4,6-Diethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]acetic acid
CID 79218419
2-[4,6-Diethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]acetic acid
CID 79219323
3-[1-[2-(2,2-Difluoroethoxy)ethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
CID 105918888
2-[4,6-Dimethyl-2-oxo-1-(4,4,4-trifluorobutan-2-yl)pyrimidin-5-yl]propanoic acid
CID 105933296

Frequently Asked Questions

What is the IUPAC name of 3-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]propanoic acid (CID 115521539) is 3-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]propanoic acid is Cc1nc(=O)n(CCCC(F)(F)F)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]propanoic acid?
The InChIKey is YNNGDGKWIZWFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c1-8-10(4-5-11(19)20)9(2)18(12(21)17-8)7-3-6-13(14,15)16/h3-7H2,1-2H3,(H,19,20).
What are the key properties of 3-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]propanoic acid?
3-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]propanoic acid has a molecular weight of 306.28 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 115521539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).