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

C14H22N2O3 — CID 43327697

IUPAC3-(4,6-dimethyl-2-oxo-1-pentylpyrimidin-5-yl)propanoic acid
SMILESCCCCCn1c(C)c(CCC(=O)O)c(C)nc1=O
InChIInChI=1S/C14H22N2O3/c1-4-5-6-9-16-11(3)12(7-8-13(17)18)10(2)15-14(16)19/h4-9H2,1-3H3,(H,17,18)
InChIKeyVSIOUHVEKBXBMQ-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.07
Rot. Bonds7

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

3-(4,6-dimethyl-2-oxo-1-pentylpyrimidin-5-yl)propanoic acid (PubChem CID 43327697) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-oxo-1-pentylpyrimidin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-oxo-1-pentylpyrimidin-5-yl)propanoic acid
PubChem CID43327697
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name3-(4,6-dimethyl-2-oxo-1-pentylpyrimidin-5-yl)propanoic acid
SMILESCCCCCn1c(C)c(CCC(=O)O)c(C)nc1=O
InChIInChI=1S/C14H22N2O3/c1-4-5-6-9-16-11(3)12(7-8-13(17)18)10(2)15-14(16)19/h4-9H2,1-3H3,(H,17,18)
InChIKeyVSIOUHVEKBXBMQ-UHFFFAOYSA-N
XLogP2.07
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
3-[1-(2,2-Difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]-2-methylpropanoic acid
CID 113303972
3-[4,6-Dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]propanoic acid
CID 115521539

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-2-oxo-1-pentylpyrimidin-5-yl)propanoic acid?
The IUPAC name of 3-(4,6-dimethyl-2-oxo-1-pentylpyrimidin-5-yl)propanoic acid (CID 43327697) is 3-(4,6-dimethyl-2-oxo-1-pentylpyrimidin-5-yl)propanoic acid.
What is the SMILES notation for 3-(4,6-dimethyl-2-oxo-1-pentylpyrimidin-5-yl)propanoic acid?
The canonical SMILES for 3-(4,6-dimethyl-2-oxo-1-pentylpyrimidin-5-yl)propanoic acid is CCCCCn1c(C)c(CCC(=O)O)c(C)nc1=O.
What is the InChIKey of 3-(4,6-dimethyl-2-oxo-1-pentylpyrimidin-5-yl)propanoic acid?
The InChIKey is VSIOUHVEKBXBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-4-5-6-9-16-11(3)12(7-8-13(17)18)10(2)15-14(16)19/h4-9H2,1-3H3,(H,17,18).
What are the key properties of 3-(4,6-dimethyl-2-oxo-1-pentylpyrimidin-5-yl)propanoic acid?
3-(4,6-dimethyl-2-oxo-1-pentylpyrimidin-5-yl)propanoic acid has a molecular weight of 266.34 g/mol, XLogP of 2.07, 7 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-pentylpyrimidin-5-yl)propanoic acid is sourced from PubChem (CID 43327697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).