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

C9H12N2O3 — CID 6484627

IUPAC3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid
SMILESCc1cc(C)n(CCC(=O)O)c(=O)n1
InChIInChI=1S/C9H12N2O3/c1-6-5-7(2)11(9(14)10-6)4-3-8(12)13/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyYABWUHTZYHYWMR-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.33
Rot. Bonds3

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

3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid (PubChem CID 6484627) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid
PubChem CID6484627
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid
SMILESCc1cc(C)n(CCC(=O)O)c(=O)n1
InChIInChI=1S/C9H12N2O3/c1-6-5-7(2)11(9(14)10-6)4-3-8(12)13/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyYABWUHTZYHYWMR-UHFFFAOYSA-N
XLogP0.33
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)acetic acid
CID 4120141
3-(4,6-Dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanoic acid hydrochloride
CID 16417864
4-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)butanoic acid
CID 6498495
2-(4,6-Dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetic acid hydrochloride
CID 44667857
1-(3-Hydroxypropyl)-4,6-dimethyl-2-oxopyrimidine
CID 43509825
2-[(4,6-Dimethyl-2-oxopyrimidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 113259081
3-(4,6-Dimethyl-2-oxopyrimidin-1-yl)propanoate
CID 6936021
4-(4,6-Dimethyl-2-oxopyrimidin-1-yl)butanoate
CID 7442666
2-(4,6-Dimethyl-2-oxopyrimidin-1-yl)propanoic acid
CID 16783736
4-(4,6-Dimethyl-2-oxo-2H-pyrimidin-1-YL)-butyric acid hydrochloride
CID 18593179
Methyl 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate
CID 28940050
Ethyl 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate
CID 43365424

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid?
The IUPAC name of 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid (CID 6484627) is 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid is Cc1cc(C)n(CCC(=O)O)c(=O)n1.
What is the InChIKey of 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid?
The InChIKey is YABWUHTZYHYWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-6-5-7(2)11(9(14)10-6)4-3-8(12)13/h5H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid?
3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid has a molecular weight of 196.21 g/mol, XLogP of 0.33, 3 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-oxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 6484627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).