3-[1-(2,2-difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]-2-methylpropanoic acid

C12H16F2N2O3 — CID 113303972

IUPAC3-[1-(2,2-difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]-2-methylpropanoic acid
SMILESCc1nc(=O)n(CC(F)F)c(C)c1CC(C)C(=O)O
InChIInChI=1S/C12H16F2N2O3/c1-6(11(17)18)4-9-7(2)15-12(19)16(8(9)3)5-10(13)14/h6,10H,4-5H2,1-3H3,(H,17,18)
InChIKeyTZMBBPHHOJVUPT-UHFFFAOYSA-N
MW274.27 g/mol
LogP1.39
Rot. Bonds5

About 3-[1-(2,2-difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]-2-methylpropanoic acid

3-[1-(2,2-difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]-2-methylpropanoic acid (PubChem CID 113303972) has the molecular formula C12H16F2N2O3 and a molecular weight of 274.27 g/mol. Its IUPAC name is 3-[1-(2,2-difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-(2,2-difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]-2-methylpropanoic acid
PubChem CID113303972
Molecular FormulaC12H16F2N2O3
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name3-[1-(2,2-difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]-2-methylpropanoic acid
SMILESCc1nc(=O)n(CC(F)F)c(C)c1CC(C)C(=O)O
InChIInChI=1S/C12H16F2N2O3/c1-6(11(17)18)4-9-7(2)15-12(19)16(8(9)3)5-10(13)14/h6,10H,4-5H2,1-3H3,(H,17,18)
InChIKeyTZMBBPHHOJVUPT-UHFFFAOYSA-N
XLogP1.39
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 51.39
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-[1-(2,2-difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[1-(2,2-difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]-2-methylpropanoic acid (CID 113303972) is 3-[1-(2,2-difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-(2,2-difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-(2,2-difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]-2-methylpropanoic acid is Cc1nc(=O)n(CC(F)F)c(C)c1CC(C)C(=O)O.
What is the InChIKey of 3-[1-(2,2-difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]-2-methylpropanoic acid?
The InChIKey is TZMBBPHHOJVUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O3/c1-6(11(17)18)4-9-7(2)15-12(19)16(8(9)3)5-10(13)14/h6,10H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 3-[1-(2,2-difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]-2-methylpropanoic acid?
3-[1-(2,2-difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]-2-methylpropanoic acid has a molecular weight of 274.27 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 113303972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).