3-methyl-2-[2-(2-methylbutan-2-yl)pyrimidin-5-yl]butanoate

C14H21N2O2- — CID 21298143

IUPAC3-methyl-2-[2-(2-methylbutan-2-yl)pyrimidin-5-yl]butanoate
SMILESCCC(C)(C)c1ncc(C(C(=O)[O-])C(C)C)cn1
InChIInChI=1S/C14H22N2O2/c1-6-14(4,5)13-15-7-10(8-16-13)11(9(2)3)12(17)18/h7-9,11H,6H2,1-5H3,(H,17,18)/p-1
InChIKeyRAMXRHPZQVMNTO-UHFFFAOYSA-M
MW249.33 g/mol
LogP1.65
Rot. Bonds5

About 3-methyl-2-[2-(2-methylbutan-2-yl)pyrimidin-5-yl]butanoate

3-methyl-2-[2-(2-methylbutan-2-yl)pyrimidin-5-yl]butanoate (PubChem CID 21298143) has the molecular formula C14H21N2O2- and a molecular weight of 249.33 g/mol. Its IUPAC name is 3-methyl-2-[2-(2-methylbutan-2-yl)pyrimidin-5-yl]butanoate.

Molecular Properties

Compound Name3-methyl-2-[2-(2-methylbutan-2-yl)pyrimidin-5-yl]butanoate
PubChem CID21298143
Molecular FormulaC14H21N2O2-
Molecular Weight249.33 g/mol
Exact Mass249.16
IUPAC Name3-methyl-2-[2-(2-methylbutan-2-yl)pyrimidin-5-yl]butanoate
SMILESCCC(C)(C)c1ncc(C(C(=O)[O-])C(C)C)cn1
InChIInChI=1S/C14H22N2O2/c1-6-14(4,5)13-15-7-10(8-16-13)11(9(2)3)12(17)18/h7-9,11H,6H2,1-5H3,(H,17,18)/p-1
InChIKeyRAMXRHPZQVMNTO-UHFFFAOYSA-M
XLogP1.65
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(2-methylbutan-2-yl)pyrimidin-5-yl]butanoate?
The IUPAC name of 3-methyl-2-[2-(2-methylbutan-2-yl)pyrimidin-5-yl]butanoate (CID 21298143) is 3-methyl-2-[2-(2-methylbutan-2-yl)pyrimidin-5-yl]butanoate.
What is the SMILES notation for 3-methyl-2-[2-(2-methylbutan-2-yl)pyrimidin-5-yl]butanoate?
The canonical SMILES for 3-methyl-2-[2-(2-methylbutan-2-yl)pyrimidin-5-yl]butanoate is CCC(C)(C)c1ncc(C(C(=O)[O-])C(C)C)cn1.
What is the InChIKey of 3-methyl-2-[2-(2-methylbutan-2-yl)pyrimidin-5-yl]butanoate?
The InChIKey is RAMXRHPZQVMNTO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22N2O2/c1-6-14(4,5)13-15-7-10(8-16-13)11(9(2)3)12(17)18/h7-9,11H,6H2,1-5H3,(H,17,18)/p-1.
What are the key properties of 3-methyl-2-[2-(2-methylbutan-2-yl)pyrimidin-5-yl]butanoate?
3-methyl-2-[2-(2-methylbutan-2-yl)pyrimidin-5-yl]butanoate has a molecular weight of 249.33 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(2-methylbutan-2-yl)pyrimidin-5-yl]butanoate is sourced from PubChem (CID 21298143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).