ethyl 2-amino-2-methyl-4-pyrimidin-4-ylsulfanylbutanoate

C11H17N3O2S — CID 63698194

IUPACethyl 2-amino-2-methyl-4-pyrimidin-4-ylsulfanylbutanoate
SMILESCCOC(=O)C(C)(N)CCSc1ccncn1
InChIInChI=1S/C11H17N3O2S/c1-3-16-10(15)11(2,12)5-7-17-9-4-6-13-8-14-9/h4,6,8H,3,5,7,12H2,1-2H3
InChIKeyQDSQMEFQEJJZMN-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.24
Rot. Bonds6

About ethyl 2-amino-2-methyl-4-pyrimidin-4-ylsulfanylbutanoate

ethyl 2-amino-2-methyl-4-pyrimidin-4-ylsulfanylbutanoate (PubChem CID 63698194) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is ethyl 2-amino-2-methyl-4-pyrimidin-4-ylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-amino-2-methyl-4-pyrimidin-4-ylsulfanylbutanoate
PubChem CID63698194
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Nameethyl 2-amino-2-methyl-4-pyrimidin-4-ylsulfanylbutanoate
SMILESCCOC(=O)C(C)(N)CCSc1ccncn1
InChIInChI=1S/C11H17N3O2S/c1-3-16-10(15)11(2,12)5-7-17-9-4-6-13-8-14-9/h4,6,8H,3,5,7,12H2,1-2H3
InChIKeyQDSQMEFQEJJZMN-UHFFFAOYSA-N
XLogP1.24
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-pyrimidin-4-ylsulfanylpropanoate
CID 63697970
ethyl 2-(cyclopropylamino)-2-methyl-3-pyrimidin-4-ylsulfanylpropanoate
CID 55227872
ethyl 2-amino-2-cyclopropyl-3-pyrimidin-4-ylsulfanylpropanoate
CID 63919488
2-(ethylamino)-2-methyl-4-pyrimidin-4-ylsulfanylbutanamide
CID 63697844
ethyl 2-methyl-3-pyrimidin-4-ylsulfanylpropanoate
CID 63696552
methyl 2-methyl-2-(propan-2-ylamino)-6-pyrimidin-4-ylsulfanylhexanoate
CID 63698376
2-(ethylamino)-2-methyl-6-pyrimidin-4-ylsulfanylhexanamide
CID 55227870
ethyl 2-amino-2-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate
CID 62255094
ethyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate
CID 62403592
ethyl 2-amino-2-methyl-4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 63237881
2-(cyclopropylamino)-2-methyl-5-pyrimidin-4-ylsulfanylpentanamide
CID 63696970
ethyl 2-amino-4-(3-chlorophenyl)sulfanyl-2-methylbutanoate
CID 62647395

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-methyl-4-pyrimidin-4-ylsulfanylbutanoate?
The IUPAC name of ethyl 2-amino-2-methyl-4-pyrimidin-4-ylsulfanylbutanoate (CID 63698194) is ethyl 2-amino-2-methyl-4-pyrimidin-4-ylsulfanylbutanoate.
What is the SMILES notation for ethyl 2-amino-2-methyl-4-pyrimidin-4-ylsulfanylbutanoate?
The canonical SMILES for ethyl 2-amino-2-methyl-4-pyrimidin-4-ylsulfanylbutanoate is CCOC(=O)C(C)(N)CCSc1ccncn1.
What is the InChIKey of ethyl 2-amino-2-methyl-4-pyrimidin-4-ylsulfanylbutanoate?
The InChIKey is QDSQMEFQEJJZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-3-16-10(15)11(2,12)5-7-17-9-4-6-13-8-14-9/h4,6,8H,3,5,7,12H2,1-2H3.
What are the key properties of ethyl 2-amino-2-methyl-4-pyrimidin-4-ylsulfanylbutanoate?
ethyl 2-amino-2-methyl-4-pyrimidin-4-ylsulfanylbutanoate has a molecular weight of 255.34 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-methyl-4-pyrimidin-4-ylsulfanylbutanoate is sourced from PubChem (CID 63698194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).