2-methylpropyl 2-[4-methyl-2-(2-methylpropylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]acetate

C15H24N2O3S — CID 135449443

IUPAC2-methylpropyl 2-[4-methyl-2-(2-methylpropylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]acetate
SMILESCc1nc(SCC(C)C)[nH]c(=O)c1CC(=O)OCC(C)C
InChIInChI=1S/C15H24N2O3S/c1-9(2)7-20-13(18)6-12-11(5)16-15(17-14(12)19)21-8-10(3)4/h9-10H,6-8H2,1-5H3,(H,16,17,19)
InChIKeyCGEXZLGPTDYWOZ-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.57
Rot. Bonds7

About 2-methylpropyl 2-[4-methyl-2-(2-methylpropylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]acetate

2-methylpropyl 2-[4-methyl-2-(2-methylpropylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]acetate (PubChem CID 135449443) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-methylpropyl 2-[4-methyl-2-(2-methylpropylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[4-methyl-2-(2-methylpropylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]acetate
PubChem CID135449443
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name2-methylpropyl 2-[4-methyl-2-(2-methylpropylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]acetate
SMILESCc1nc(SCC(C)C)[nH]c(=O)c1CC(=O)OCC(C)C
InChIInChI=1S/C15H24N2O3S/c1-9(2)7-20-13(18)6-12-11(5)16-15(17-14(12)19)21-8-10(3)4/h9-10H,6-8H2,1-5H3,(H,16,17,19)
InChIKeyCGEXZLGPTDYWOZ-UHFFFAOYSA-N
XLogP2.57
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methylpropyl 2-[4-methyl-2-(2-methylpropylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]acetate 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 2-methylpropyl 2-[4-methyl-2-(2-methylpropylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]acetate?
The IUPAC name of 2-methylpropyl 2-[4-methyl-2-(2-methylpropylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]acetate (CID 135449443) is 2-methylpropyl 2-[4-methyl-2-(2-methylpropylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[4-methyl-2-(2-methylpropylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]acetate?
The canonical SMILES for 2-methylpropyl 2-[4-methyl-2-(2-methylpropylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]acetate is Cc1nc(SCC(C)C)[nH]c(=O)c1CC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-[4-methyl-2-(2-methylpropylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]acetate?
The InChIKey is CGEXZLGPTDYWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-9(2)7-20-13(18)6-12-11(5)16-15(17-14(12)19)21-8-10(3)4/h9-10H,6-8H2,1-5H3,(H,16,17,19).
What are the key properties of 2-methylpropyl 2-[4-methyl-2-(2-methylpropylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]acetate?
2-methylpropyl 2-[4-methyl-2-(2-methylpropylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]acetate has a molecular weight of 312.44 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[4-methyl-2-(2-methylpropylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]acetate is sourced from PubChem (CID 135449443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).