ethyl 6-methyl-2-oxo-4-propan-2-ylsulfanyl-1H-pyrimidine-5-carboxylate

C11H16N2O3S — CID 7585599

IUPACethyl 6-methyl-2-oxo-4-propan-2-ylsulfanyl-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SC(C)C)nc(=O)[nH]c1C
InChIInChI=1S/C11H16N2O3S/c1-5-16-10(14)8-7(4)12-11(15)13-9(8)17-6(2)3/h6H,5H2,1-4H3,(H,12,13,15)
InChIKeyBCBMYJUWQHCYOP-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.76
Rot. Bonds4

About ethyl 6-methyl-2-oxo-4-propan-2-ylsulfanyl-1H-pyrimidine-5-carboxylate

ethyl 6-methyl-2-oxo-4-propan-2-ylsulfanyl-1H-pyrimidine-5-carboxylate (PubChem CID 7585599) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is ethyl 6-methyl-2-oxo-4-propan-2-ylsulfanyl-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-oxo-4-propan-2-ylsulfanyl-1H-pyrimidine-5-carboxylate
PubChem CID7585599
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Nameethyl 6-methyl-2-oxo-4-propan-2-ylsulfanyl-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SC(C)C)nc(=O)[nH]c1C
InChIInChI=1S/C11H16N2O3S/c1-5-16-10(14)8-7(4)12-11(15)13-9(8)17-6(2)3/h6H,5H2,1-4H3,(H,12,13,15)
InChIKeyBCBMYJUWQHCYOP-UHFFFAOYSA-N
XLogP1.76
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-oxo-4-propan-2-ylsulfanyl-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-2-oxo-4-propan-2-ylsulfanyl-1H-pyrimidine-5-carboxylate (CID 7585599) is ethyl 6-methyl-2-oxo-4-propan-2-ylsulfanyl-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-oxo-4-propan-2-ylsulfanyl-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-oxo-4-propan-2-ylsulfanyl-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(SC(C)C)nc(=O)[nH]c1C.
What is the InChIKey of ethyl 6-methyl-2-oxo-4-propan-2-ylsulfanyl-1H-pyrimidine-5-carboxylate?
The InChIKey is BCBMYJUWQHCYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-5-16-10(14)8-7(4)12-11(15)13-9(8)17-6(2)3/h6H,5H2,1-4H3,(H,12,13,15).
What are the key properties of ethyl 6-methyl-2-oxo-4-propan-2-ylsulfanyl-1H-pyrimidine-5-carboxylate?
ethyl 6-methyl-2-oxo-4-propan-2-ylsulfanyl-1H-pyrimidine-5-carboxylate has a molecular weight of 256.33 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-oxo-4-propan-2-ylsulfanyl-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7585599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).