(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbutanoate

C13H16N2O3S — CID 20946483

IUPAC(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbutanoate
SMILESCc1csc2nc(COC(=O)CC(C)C)cc(=O)n12
InChIInChI=1S/C13H16N2O3S/c1-8(2)4-12(17)18-6-10-5-11(16)15-9(3)7-19-13(15)14-10/h5,7-8H,4,6H2,1-3H3
InChIKeyZZAVHWFMKOPRKK-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.15
Rot. Bonds4

About (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbutanoate

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbutanoate (PubChem CID 20946483) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbutanoate.

Molecular Properties

Compound Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbutanoate
PubChem CID20946483
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbutanoate
SMILESCc1csc2nc(COC(=O)CC(C)C)cc(=O)n12
InChIInChI=1S/C13H16N2O3S/c1-8(2)4-12(17)18-6-10-5-11(16)15-9(3)7-19-13(15)14-10/h5,7-8H,4,6H2,1-3H3
InChIKeyZZAVHWFMKOPRKK-UHFFFAOYSA-N
XLogP2.15
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbutanoate?
The IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbutanoate (CID 20946483) is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbutanoate.
What is the SMILES notation for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbutanoate?
The canonical SMILES for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbutanoate is Cc1csc2nc(COC(=O)CC(C)C)cc(=O)n12.
What is the InChIKey of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbutanoate?
The InChIKey is ZZAVHWFMKOPRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-8(2)4-12(17)18-6-10-5-11(16)15-9(3)7-19-13(15)14-10/h5,7-8H,4,6H2,1-3H3.
What are the key properties of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbutanoate?
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbutanoate has a molecular weight of 280.35 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbutanoate is sourced from PubChem (CID 20946483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).