tert-butyl 2-(4-tert-butyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylacetate

C15H24N2O3S — CID 42797510

IUPACtert-butyl 2-(4-tert-butyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylacetate
SMILESCn1c(SCC(=O)OC(C)(C)C)nc(C(C)(C)C)cc1=O
InChIInChI=1S/C15H24N2O3S/c1-14(2,3)10-8-11(18)17(7)13(16-10)21-9-12(19)20-15(4,5)6/h8H,9H2,1-7H3
InChIKeyFZKIEDRQIWRILL-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.51
Rot. Bonds3

About tert-butyl 2-(4-tert-butyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylacetate

tert-butyl 2-(4-tert-butyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylacetate (PubChem CID 42797510) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is tert-butyl 2-(4-tert-butyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-(4-tert-butyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylacetate
PubChem CID42797510
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Nametert-butyl 2-(4-tert-butyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylacetate
SMILESCn1c(SCC(=O)OC(C)(C)C)nc(C(C)(C)C)cc1=O
InChIInChI=1S/C15H24N2O3S/c1-14(2,3)10-8-11(18)17(7)13(16-10)21-9-12(19)20-15(4,5)6/h8H,9H2,1-7H3
InChIKeyFZKIEDRQIWRILL-UHFFFAOYSA-N
XLogP2.51
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-(4-tert-butyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-tert-butyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylacetate?
The IUPAC name of tert-butyl 2-(4-tert-butyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylacetate (CID 42797510) is tert-butyl 2-(4-tert-butyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for tert-butyl 2-(4-tert-butyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for tert-butyl 2-(4-tert-butyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylacetate is Cn1c(SCC(=O)OC(C)(C)C)nc(C(C)(C)C)cc1=O.
What is the InChIKey of tert-butyl 2-(4-tert-butyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylacetate?
The InChIKey is FZKIEDRQIWRILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-14(2,3)10-8-11(18)17(7)13(16-10)21-9-12(19)20-15(4,5)6/h8H,9H2,1-7H3.
What are the key properties of tert-butyl 2-(4-tert-butyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylacetate?
tert-butyl 2-(4-tert-butyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylacetate has a molecular weight of 312.44 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-tert-butyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 42797510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).