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

C13H20N2O3 — CID 43145202

IUPAC3-[4,6-dimethyl-1-(2-methylpropyl)-2-oxopyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(CC(C)C)c(C)c1CCC(=O)O
InChIInChI=1S/C13H20N2O3/c1-8(2)7-15-10(4)11(5-6-12(16)17)9(3)14-13(15)18/h8H,5-7H2,1-4H3,(H,16,17)
InChIKeyYZTBQZXDOBMXJK-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.53
Rot. Bonds5

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

3-[4,6-dimethyl-1-(2-methylpropyl)-2-oxopyrimidin-5-yl]propanoic acid (PubChem CID 43145202) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-[4,6-dimethyl-1-(2-methylpropyl)-2-oxopyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4,6-dimethyl-1-(2-methylpropyl)-2-oxopyrimidin-5-yl]propanoic acid
PubChem CID43145202
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3-[4,6-dimethyl-1-(2-methylpropyl)-2-oxopyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(CC(C)C)c(C)c1CCC(=O)O
InChIInChI=1S/C13H20N2O3/c1-8(2)7-15-10(4)11(5-6-12(16)17)9(3)14-13(15)18/h8H,5-7H2,1-4H3,(H,16,17)
InChIKeyYZTBQZXDOBMXJK-UHFFFAOYSA-N
XLogP1.53
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
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-[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

Frequently Asked Questions

What is the IUPAC name of 3-[4,6-dimethyl-1-(2-methylpropyl)-2-oxopyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[4,6-dimethyl-1-(2-methylpropyl)-2-oxopyrimidin-5-yl]propanoic acid (CID 43145202) is 3-[4,6-dimethyl-1-(2-methylpropyl)-2-oxopyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[4,6-dimethyl-1-(2-methylpropyl)-2-oxopyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[4,6-dimethyl-1-(2-methylpropyl)-2-oxopyrimidin-5-yl]propanoic acid is Cc1nc(=O)n(CC(C)C)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[4,6-dimethyl-1-(2-methylpropyl)-2-oxopyrimidin-5-yl]propanoic acid?
The InChIKey is YZTBQZXDOBMXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-8(2)7-15-10(4)11(5-6-12(16)17)9(3)14-13(15)18/h8H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 3-[4,6-dimethyl-1-(2-methylpropyl)-2-oxopyrimidin-5-yl]propanoic acid?
3-[4,6-dimethyl-1-(2-methylpropyl)-2-oxopyrimidin-5-yl]propanoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-dimethyl-1-(2-methylpropyl)-2-oxopyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 43145202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).