methyl 2-(2-butyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate

C12H18N2O3 — CID 136922565

IUPACmethyl 2-(2-butyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate
SMILESCCCCc1nc(C)c(CC(=O)OC)c(=O)[nH]1
InChIInChI=1S/C12H18N2O3/c1-4-5-6-10-13-8(2)9(12(16)14-10)7-11(15)17-3/h4-7H2,1-3H3,(H,13,14,16)
InChIKeyQJEKOIUVXLYZFH-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.14
Rot. Bonds5

About methyl 2-(2-butyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate

methyl 2-(2-butyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate (PubChem CID 136922565) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is methyl 2-(2-butyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-butyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate
PubChem CID136922565
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Namemethyl 2-(2-butyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate
SMILESCCCCc1nc(C)c(CC(=O)OC)c(=O)[nH]1
InChIInChI=1S/C12H18N2O3/c1-4-5-6-10-13-8(2)9(12(16)14-10)7-11(15)17-3/h4-7H2,1-3H3,(H,13,14,16)
InChIKeyQJEKOIUVXLYZFH-UHFFFAOYSA-N
XLogP1.14
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-butyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate?
The IUPAC name of methyl 2-(2-butyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate (CID 136922565) is methyl 2-(2-butyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate.
What is the SMILES notation for methyl 2-(2-butyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate?
The canonical SMILES for methyl 2-(2-butyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate is CCCCc1nc(C)c(CC(=O)OC)c(=O)[nH]1.
What is the InChIKey of methyl 2-(2-butyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate?
The InChIKey is QJEKOIUVXLYZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-4-5-6-10-13-8(2)9(12(16)14-10)7-11(15)17-3/h4-7H2,1-3H3,(H,13,14,16).
What are the key properties of methyl 2-(2-butyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate?
methyl 2-(2-butyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate has a molecular weight of 238.29 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-butyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetate is sourced from PubChem (CID 136922565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).