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

C12H14F4N2O3 — CID 106295255

IUPAC3-[4,6-dimethyl-2-oxo-1-(2,2,3,3-tetrafluoropropyl)pyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(CC(F)(F)C(F)F)c(C)c1CCC(=O)O
InChIInChI=1S/C12H14F4N2O3/c1-6-8(3-4-9(19)20)7(2)18(11(21)17-6)5-12(15,16)10(13)14/h10H,3-5H2,1-2H3,(H,19,20)
InChIKeyZSRWPNFHRYVJSW-UHFFFAOYSA-N
MW310.25 g/mol
LogP1.78
Rot. Bonds6

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

3-[4,6-dimethyl-2-oxo-1-(2,2,3,3-tetrafluoropropyl)pyrimidin-5-yl]propanoic acid (PubChem CID 106295255) has the molecular formula C12H14F4N2O3 and a molecular weight of 310.25 g/mol. Its IUPAC name is 3-[4,6-dimethyl-2-oxo-1-(2,2,3,3-tetrafluoropropyl)pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4,6-dimethyl-2-oxo-1-(2,2,3,3-tetrafluoropropyl)pyrimidin-5-yl]propanoic acid
PubChem CID106295255
Molecular FormulaC12H14F4N2O3
Molecular Weight310.25 g/mol
Exact Mass310.09
IUPAC Name3-[4,6-dimethyl-2-oxo-1-(2,2,3,3-tetrafluoropropyl)pyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(CC(F)(F)C(F)F)c(C)c1CCC(=O)O
InChIInChI=1S/C12H14F4N2O3/c1-6-8(3-4-9(19)20)7(2)18(11(21)17-6)5-12(15,16)10(13)14/h10H,3-5H2,1-2H3,(H,19,20)
InChIKeyZSRWPNFHRYVJSW-UHFFFAOYSA-N
XLogP1.78
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.25
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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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-(2,2,3,3-tetrafluoropropyl)pyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[4,6-dimethyl-2-oxo-1-(2,2,3,3-tetrafluoropropyl)pyrimidin-5-yl]propanoic acid (CID 106295255) is 3-[4,6-dimethyl-2-oxo-1-(2,2,3,3-tetrafluoropropyl)pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[4,6-dimethyl-2-oxo-1-(2,2,3,3-tetrafluoropropyl)pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[4,6-dimethyl-2-oxo-1-(2,2,3,3-tetrafluoropropyl)pyrimidin-5-yl]propanoic acid is Cc1nc(=O)n(CC(F)(F)C(F)F)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[4,6-dimethyl-2-oxo-1-(2,2,3,3-tetrafluoropropyl)pyrimidin-5-yl]propanoic acid?
The InChIKey is ZSRWPNFHRYVJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4N2O3/c1-6-8(3-4-9(19)20)7(2)18(11(21)17-6)5-12(15,16)10(13)14/h10H,3-5H2,1-2H3,(H,19,20).
What are the key properties of 3-[4,6-dimethyl-2-oxo-1-(2,2,3,3-tetrafluoropropyl)pyrimidin-5-yl]propanoic acid?
3-[4,6-dimethyl-2-oxo-1-(2,2,3,3-tetrafluoropropyl)pyrimidin-5-yl]propanoic acid has a molecular weight of 310.25 g/mol, XLogP of 1.78, 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-(2,2,3,3-tetrafluoropropyl)pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 106295255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).