ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-pyrimidin-2-ylsulfanylpropanoate

C15H21N3O2S — CID 63915943

IUPACethyl 2-cyclopropyl-2-(cyclopropylamino)-3-pyrimidin-2-ylsulfanylpropanoate
SMILESCCOC(=O)C(CSc1ncccn1)(NC1CC1)C1CC1
InChIInChI=1S/C15H21N3O2S/c1-2-20-13(19)15(11-4-5-11,18-12-6-7-12)10-21-14-16-8-3-9-17-14/h3,8-9,11-12,18H,2,4-7,10H2,1H3
InChIKeyCERBWFSOAHDGIQ-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.03
Rot. Bonds8

About ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-pyrimidin-2-ylsulfanylpropanoate

ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-pyrimidin-2-ylsulfanylpropanoate (PubChem CID 63915943) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-pyrimidin-2-ylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-cyclopropyl-2-(cyclopropylamino)-3-pyrimidin-2-ylsulfanylpropanoate
PubChem CID63915943
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Nameethyl 2-cyclopropyl-2-(cyclopropylamino)-3-pyrimidin-2-ylsulfanylpropanoate
SMILESCCOC(=O)C(CSc1ncccn1)(NC1CC1)C1CC1
InChIInChI=1S/C15H21N3O2S/c1-2-20-13(19)15(11-4-5-11,18-12-6-7-12)10-21-14-16-8-3-9-17-14/h3,8-9,11-12,18H,2,4-7,10H2,1H3
InChIKeyCERBWFSOAHDGIQ-UHFFFAOYSA-N
XLogP2.03
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-cyclopropyl-2-(propan-2-ylamino)-3-pyrimidin-2-ylsulfanylpropanoate
CID 63915936
ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(1-methylimidazol-2-yl)sulfanylpropanoate
CID 63917079
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropanoate
CID 63919069
ethyl 2-cyclopropyl-2-(ethylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate
CID 63919464
ethyl 3-cyclohexylsulfanyl-2-cyclopropyl-2-(cyclopropylamino)propanoate
CID 63920831
2-cyclopropyl-2-(propan-2-ylamino)-3-pyrimidin-2-ylsulfanylpropanamide
CID 63918441
ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)propanoate
CID 79670094
ethyl 2-cyclopropyl-3-(1H-imidazol-2-ylsulfanyl)-2-(methylamino)propanoate
CID 107781833
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylphenyl)sulfanylpropanoate
CID 63921227
2-cyclopropyl-2-(cyclopropylamino)-3-pyridin-2-ylsulfanylpropanoic acid
CID 63917868
2-(cyclopropylamino)-2-methyl-3-pyrimidin-2-ylsulfanylpropan-1-ol
CID 64807049
ethyl 2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 63919654

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-pyrimidin-2-ylsulfanylpropanoate?
The IUPAC name of ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-pyrimidin-2-ylsulfanylpropanoate (CID 63915943) is ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-pyrimidin-2-ylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-pyrimidin-2-ylsulfanylpropanoate?
The canonical SMILES for ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-pyrimidin-2-ylsulfanylpropanoate is CCOC(=O)C(CSc1ncccn1)(NC1CC1)C1CC1.
What is the InChIKey of ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-pyrimidin-2-ylsulfanylpropanoate?
The InChIKey is CERBWFSOAHDGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-2-20-13(19)15(11-4-5-11,18-12-6-7-12)10-21-14-16-8-3-9-17-14/h3,8-9,11-12,18H,2,4-7,10H2,1H3.
What are the key properties of ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-pyrimidin-2-ylsulfanylpropanoate?
ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-pyrimidin-2-ylsulfanylpropanoate has a molecular weight of 307.42 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-pyrimidin-2-ylsulfanylpropanoate is sourced from PubChem (CID 63915943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).