ethyl 4-amino-2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidine-5-carboxylate

C13H19N3O3S — CID 16543032

IUPACethyl 4-amino-2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)C(C)(C)C)nc1N
InChIInChI=1S/C13H19N3O3S/c1-5-19-11(18)8-6-15-12(16-10(8)14)20-7-9(17)13(2,3)4/h6H,5,7H2,1-4H3,(H2,14,15,16)
InChIKeyHOOVEERCJOEBRB-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.94
Rot. Bonds5

About ethyl 4-amino-2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidine-5-carboxylate (PubChem CID 16543032) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is ethyl 4-amino-2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidine-5-carboxylate
PubChem CID16543032
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Nameethyl 4-amino-2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)C(C)(C)C)nc1N
InChIInChI=1S/C13H19N3O3S/c1-5-19-11(18)8-6-15-12(16-10(8)14)20-7-9(17)13(2,3)4/h6H,5,7H2,1-4H3,(H2,14,15,16)
InChIKeyHOOVEERCJOEBRB-UHFFFAOYSA-N
XLogP1.94
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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ethyl 4-amino-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidine-5-carboxylate (CID 16543032) is ethyl 4-amino-2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)C(C)(C)C)nc1N.
What is the InChIKey of ethyl 4-amino-2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidine-5-carboxylate?
The InChIKey is HOOVEERCJOEBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-5-19-11(18)8-6-15-12(16-10(8)14)20-7-9(17)13(2,3)4/h6H,5,7H2,1-4H3,(H2,14,15,16).
What are the key properties of ethyl 4-amino-2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidine-5-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 16543032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).