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

C9H11N2O3- — CID 6936021

IUPAC3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate
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)/p-1
InChIKeyYABWUHTZYHYWMR-UHFFFAOYSA-M
MW195.20 g/mol
LogP-1.00
Rot. Bonds3

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

3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate (PubChem CID 6936021) has the molecular formula C9H11N2O3- and a molecular weight of 195.20 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate
PubChem CID6936021
Molecular FormulaC9H11N2O3-
Molecular Weight195.20 g/mol
Exact Mass195.08
IUPAC Name3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate
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)/p-1
InChIKeyYABWUHTZYHYWMR-UHFFFAOYSA-M
XLogP-1.00
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.20
LogP ≤ 5-1.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
3-(4,6-Dimethyl-2-oxo-2H-pyrimidin-1-yl)-propionic acid
CID 6484627
1,2-Dihydro-4,6-dimethyl-1-propyl-pyrimidin-2-one
CID 12795361
2-[(4,6-Dimethyl-2-oxopyrimidin-1-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 113259081
2-(4,6-Dimethyl-2-oxopyrimidin-1-yl)acetate
CID 4120140
4-(4,6-Dimethyl-2-oxopyrimidin-1-yl)butanoate
CID 7442666
Methyl 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate
CID 28940050
Ethyl 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate
CID 43365424
Methyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanoate
CID 43378321
ethyl 2-(1-ethyl-4,6-dimethyl-2H-pyrimidin-2-yl)ethaneperoxoate
CID 45118146
3-(4,6-Dimethyl-2-oxopyrimidin-1-yl)-2-methylpropanoic acid
CID 60773691

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate?
The IUPAC name of 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate (CID 6936021) is 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate.
What is the SMILES notation for 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate?
The canonical SMILES for 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate is Cc1cc(C)n(CCC(=O)[O-])c(=O)n1.
What is the InChIKey of 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate?
The InChIKey is YABWUHTZYHYWMR-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate?
3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate has a molecular weight of 195.20 g/mol, XLogP of -1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoate is sourced from PubChem (CID 6936021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).