ethyl 2-amino-2-cyclopropyl-3-pyrimidin-4-ylsulfanylpropanoate

C12H17N3O2S — CID 63919488

IUPACethyl 2-amino-2-cyclopropyl-3-pyrimidin-4-ylsulfanylpropanoate
SMILESCCOC(=O)C(N)(CSc1ccncn1)C1CC1
InChIInChI=1S/C12H17N3O2S/c1-2-17-11(16)12(13,9-3-4-9)7-18-10-5-6-14-8-15-10/h5-6,8-9H,2-4,7,13H2,1H3
InChIKeyOBNCDHVAXYZMCM-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.24
Rot. Bonds6

About ethyl 2-amino-2-cyclopropyl-3-pyrimidin-4-ylsulfanylpropanoate

ethyl 2-amino-2-cyclopropyl-3-pyrimidin-4-ylsulfanylpropanoate (PubChem CID 63919488) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is ethyl 2-amino-2-cyclopropyl-3-pyrimidin-4-ylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-amino-2-cyclopropyl-3-pyrimidin-4-ylsulfanylpropanoate
PubChem CID63919488
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Nameethyl 2-amino-2-cyclopropyl-3-pyrimidin-4-ylsulfanylpropanoate
SMILESCCOC(=O)C(N)(CSc1ccncn1)C1CC1
InChIInChI=1S/C12H17N3O2S/c1-2-17-11(16)12(13,9-3-4-9)7-18-10-5-6-14-8-15-10/h5-6,8-9H,2-4,7,13H2,1H3
InChIKeyOBNCDHVAXYZMCM-UHFFFAOYSA-N
XLogP1.24
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(cyclopropylamino)-2-methyl-3-pyrimidin-4-ylsulfanylpropanoate
CID 55227872
methyl 2-cyclopropyl-2-(ethylamino)-3-pyrimidin-4-ylsulfanylpropanoate
CID 63919683
ethyl 2-amino-2-methyl-4-pyrimidin-4-ylsulfanylbutanoate
CID 63698194
ethyl 3-pyrimidin-4-ylsulfanylpropanoate
CID 63697970
ethyl 2-amino-2-cyclopropyl-3-(3-methoxyphenyl)sulfanylpropanoate
CID 63917282
2-amino-2-cyclopropyl-3-pyridin-2-ylsulfanylpropanamide
CID 63917691
ethyl 2-methyl-3-pyrimidin-4-ylsulfanylpropanoate
CID 63696552
2-amino-2-cyclopropyl-3-pyridin-2-ylsulfanylpropanoic acid
CID 63917690
ethyl 2-amino-3-(cyclopentylmethylsulfanyl)-2-cyclopropylpropanoate
CID 63919480
methyl 2-amino-2-cyclopropyl-3-(4-methylphenyl)sulfanylpropanoate
CID 63917659
2-methyl-1-pyrimidin-4-ylsulfanylbutan-2-ol
CID 114496311
ethyl 2-amino-3-cyclohexylsulfanyl-2-cyclopropylpropanoate
CID 63920634

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-cyclopropyl-3-pyrimidin-4-ylsulfanylpropanoate?
The IUPAC name of ethyl 2-amino-2-cyclopropyl-3-pyrimidin-4-ylsulfanylpropanoate (CID 63919488) is ethyl 2-amino-2-cyclopropyl-3-pyrimidin-4-ylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-amino-2-cyclopropyl-3-pyrimidin-4-ylsulfanylpropanoate?
The canonical SMILES for ethyl 2-amino-2-cyclopropyl-3-pyrimidin-4-ylsulfanylpropanoate is CCOC(=O)C(N)(CSc1ccncn1)C1CC1.
What is the InChIKey of ethyl 2-amino-2-cyclopropyl-3-pyrimidin-4-ylsulfanylpropanoate?
The InChIKey is OBNCDHVAXYZMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-2-17-11(16)12(13,9-3-4-9)7-18-10-5-6-14-8-15-10/h5-6,8-9H,2-4,7,13H2,1H3.
What are the key properties of ethyl 2-amino-2-cyclopropyl-3-pyrimidin-4-ylsulfanylpropanoate?
ethyl 2-amino-2-cyclopropyl-3-pyrimidin-4-ylsulfanylpropanoate has a molecular weight of 267.35 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-cyclopropyl-3-pyrimidin-4-ylsulfanylpropanoate is sourced from PubChem (CID 63919488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).