3-(1-ethyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid

C11H16N2O3 — CID 43145198

IUPAC3-(1-ethyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid
SMILESCCn1c(C)c(CCC(=O)O)c(C)nc1=O
InChIInChI=1S/C11H16N2O3/c1-4-13-8(3)9(5-6-10(14)15)7(2)12-11(13)16/h4-6H2,1-3H3,(H,14,15)
InChIKeySUNQATNZGSBNCT-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.90
Rot. Bonds4

About 3-(1-ethyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid

3-(1-ethyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid (PubChem CID 43145198) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-(1-ethyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-ethyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid
PubChem CID43145198
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name3-(1-ethyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid
SMILESCCn1c(C)c(CCC(=O)O)c(C)nc1=O
InChIInChI=1S/C11H16N2O3/c1-4-13-8(3)9(5-6-10(14)15)7(2)12-11(13)16/h4-6H2,1-3H3,(H,14,15)
InChIKeySUNQATNZGSBNCT-UHFFFAOYSA-N
XLogP0.90
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.90
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
2-[4,6-Dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]acetic acid
CID 63227242
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
3-[4,6-Dimethyl-2-oxo-1-(4,4,4-trifluorobutan-2-yl)pyrimidin-5-yl]propanoic acid
CID 105933297
3-[4,6-Dimethyl-2-oxo-1-(2,2,3,3-tetrafluoropropyl)pyrimidin-5-yl]propanoic acid
CID 106295255
3-[4,6-Dimethyl-2-oxo-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-5-yl]propanoic acid
CID 106432192

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid?
The IUPAC name of 3-(1-ethyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid (CID 43145198) is 3-(1-ethyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid.
What is the SMILES notation for 3-(1-ethyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid?
The canonical SMILES for 3-(1-ethyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid is CCn1c(C)c(CCC(=O)O)c(C)nc1=O.
What is the InChIKey of 3-(1-ethyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid?
The InChIKey is SUNQATNZGSBNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-4-13-8(3)9(5-6-10(14)15)7(2)12-11(13)16/h4-6H2,1-3H3,(H,14,15).
What are the key properties of 3-(1-ethyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid?
3-(1-ethyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid has a molecular weight of 224.26 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid is sourced from PubChem (CID 43145198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).