4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanoate

C10H13N2O3- — CID 7442666

IUPAC4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanoate
SMILESCc1cc(C)n(CCCC(=O)[O-])c(=O)n1
InChIInChI=1S/C10H14N2O3/c1-7-6-8(2)12(10(15)11-7)5-3-4-9(13)14/h6H,3-5H2,1-2H3,(H,13,14)/p-1
InChIKeyATBKGKHNCSKZBQ-UHFFFAOYSA-M
MW209.22 g/mol
LogP-0.61
Rot. Bonds4

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

4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanoate (PubChem CID 7442666) has the molecular formula C10H13N2O3- and a molecular weight of 209.22 g/mol. Its IUPAC name is 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanoate.

Molecular Properties

Compound Name4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanoate
PubChem CID7442666
Molecular FormulaC10H13N2O3-
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Name4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanoate
SMILESCc1cc(C)n(CCCC(=O)[O-])c(=O)n1
InChIInChI=1S/C10H14N2O3/c1-7-6-8(2)12(10(15)11-7)5-3-4-9(13)14/h6H,3-5H2,1-2H3,(H,13,14)/p-1
InChIKeyATBKGKHNCSKZBQ-UHFFFAOYSA-M
XLogP-0.61
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-(4,6-dimethyl-2-oxo-1H-pyrimidin-3-ium-3-yl)butanoic acid
CID 52953955
3-(4,6-Dimethyl-2-oxopyrimidin-1-yl)propanoate
CID 6936021
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
Methyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanoate
CID 43378321
4,6-Dimethyl-1-(4-oxopentyl)pyrimidin-2-one
CID 62018238
4-(4,6-Dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylbutanoic acid
CID 65248075

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanoate?
The IUPAC name of 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanoate (CID 7442666) is 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanoate.
What is the SMILES notation for 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanoate?
The canonical SMILES for 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanoate is Cc1cc(C)n(CCCC(=O)[O-])c(=O)n1.
What is the InChIKey of 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanoate?
The InChIKey is ATBKGKHNCSKZBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14N2O3/c1-7-6-8(2)12(10(15)11-7)5-3-4-9(13)14/h6H,3-5H2,1-2H3,(H,13,14)/p-1.
What are the key properties of 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanoate?
4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanoate has a molecular weight of 209.22 g/mol, XLogP of -0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanoate is sourced from PubChem (CID 7442666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).