3-(4,6-dimethyl-2-oxo-1-propan-2-ylpyrimidin-5-yl)propanoic acid

C12H18N2O3 — CID 43145178

IUPAC3-(4,6-dimethyl-2-oxo-1-propan-2-ylpyrimidin-5-yl)propanoic acid
SMILESCc1nc(=O)n(C(C)C)c(C)c1CCC(=O)O
InChIInChI=1S/C12H18N2O3/c1-7(2)14-9(4)10(5-6-11(15)16)8(3)13-12(14)17/h7H,5-6H2,1-4H3,(H,15,16)
InChIKeyQYMGGUVTZAJNOB-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.46
Rot. Bonds4

About 3-(4,6-dimethyl-2-oxo-1-propan-2-ylpyrimidin-5-yl)propanoic acid

3-(4,6-dimethyl-2-oxo-1-propan-2-ylpyrimidin-5-yl)propanoic acid (PubChem CID 43145178) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-oxo-1-propan-2-ylpyrimidin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-oxo-1-propan-2-ylpyrimidin-5-yl)propanoic acid
PubChem CID43145178
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-(4,6-dimethyl-2-oxo-1-propan-2-ylpyrimidin-5-yl)propanoic acid
SMILESCc1nc(=O)n(C(C)C)c(C)c1CCC(=O)O
InChIInChI=1S/C12H18N2O3/c1-7(2)14-9(4)10(5-6-11(15)16)8(3)13-12(14)17/h7H,5-6H2,1-4H3,(H,15,16)
InChIKeyQYMGGUVTZAJNOB-UHFFFAOYSA-N
XLogP1.46
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.46
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
3-[4,6-Dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid
CID 63227196
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-[4,6-Dimethyl-2-oxo-1-(4,4,4-trifluorobutan-2-yl)pyrimidin-5-yl]propanoic acid
CID 105933297
2-[4,6-Dimethyl-2-oxo-1-(4,4,4-trifluorobutan-2-yl)pyrimidin-5-yl]acetic acid
CID 105933301
3-[4,6-Dimethyl-2-oxo-1-(2,2,3,3-tetrafluoropropyl)pyrimidin-5-yl]propanoic acid
CID 106295255
2-[1-(2,2-Difluoroethyl)-4,6-diethyl-2-oxopyrimidin-5-yl]acetic acid
CID 113303969
3-[1-(2,2-Difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
CID 113303970

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-2-oxo-1-propan-2-ylpyrimidin-5-yl)propanoic acid?
The IUPAC name of 3-(4,6-dimethyl-2-oxo-1-propan-2-ylpyrimidin-5-yl)propanoic acid (CID 43145178) is 3-(4,6-dimethyl-2-oxo-1-propan-2-ylpyrimidin-5-yl)propanoic acid.
What is the SMILES notation for 3-(4,6-dimethyl-2-oxo-1-propan-2-ylpyrimidin-5-yl)propanoic acid?
The canonical SMILES for 3-(4,6-dimethyl-2-oxo-1-propan-2-ylpyrimidin-5-yl)propanoic acid is Cc1nc(=O)n(C(C)C)c(C)c1CCC(=O)O.
What is the InChIKey of 3-(4,6-dimethyl-2-oxo-1-propan-2-ylpyrimidin-5-yl)propanoic acid?
The InChIKey is QYMGGUVTZAJNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-7(2)14-9(4)10(5-6-11(15)16)8(3)13-12(14)17/h7H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 3-(4,6-dimethyl-2-oxo-1-propan-2-ylpyrimidin-5-yl)propanoic acid?
3-(4,6-dimethyl-2-oxo-1-propan-2-ylpyrimidin-5-yl)propanoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.46, 4 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-propan-2-ylpyrimidin-5-yl)propanoic acid is sourced from PubChem (CID 43145178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).