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

C11H16N2O3 — CID 63768648

IUPACmethyl 4-(2,4-dimethyl-6-oxopyrimidin-1-yl)butanoate
SMILESCOC(=O)CCCn1c(C)nc(C)cc1=O
InChIInChI=1S/C11H16N2O3/c1-8-7-10(14)13(9(2)12-8)6-4-5-11(15)16-3/h7H,4-6H2,1-3H3
InChIKeyXPGJFQHCUCAESC-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.81
Rot. Bonds4

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

methyl 4-(2,4-dimethyl-6-oxopyrimidin-1-yl)butanoate (PubChem CID 63768648) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 4-(2,4-dimethyl-6-oxopyrimidin-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,4-dimethyl-6-oxopyrimidin-1-yl)butanoate
PubChem CID63768648
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Namemethyl 4-(2,4-dimethyl-6-oxopyrimidin-1-yl)butanoate
SMILESCOC(=O)CCCn1c(C)nc(C)cc1=O
InChIInChI=1S/C11H16N2O3/c1-8-7-10(14)13(9(2)12-8)6-4-5-11(15)16-3/h7H,4-6H2,1-3H3
InChIKeyXPGJFQHCUCAESC-UHFFFAOYSA-N
XLogP0.81
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-dimethyl-6-oxopyrimidin-1-yl)butanoate?
The IUPAC name of methyl 4-(2,4-dimethyl-6-oxopyrimidin-1-yl)butanoate (CID 63768648) is methyl 4-(2,4-dimethyl-6-oxopyrimidin-1-yl)butanoate.
What is the SMILES notation for methyl 4-(2,4-dimethyl-6-oxopyrimidin-1-yl)butanoate?
The canonical SMILES for methyl 4-(2,4-dimethyl-6-oxopyrimidin-1-yl)butanoate is COC(=O)CCCn1c(C)nc(C)cc1=O.
What is the InChIKey of methyl 4-(2,4-dimethyl-6-oxopyrimidin-1-yl)butanoate?
The InChIKey is XPGJFQHCUCAESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-8-7-10(14)13(9(2)12-8)6-4-5-11(15)16-3/h7H,4-6H2,1-3H3.
What are the key properties of methyl 4-(2,4-dimethyl-6-oxopyrimidin-1-yl)butanoate?
methyl 4-(2,4-dimethyl-6-oxopyrimidin-1-yl)butanoate has a molecular weight of 224.26 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-dimethyl-6-oxopyrimidin-1-yl)butanoate is sourced from PubChem (CID 63768648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).