ethyl 2-cyclopropyl-2-(propan-2-ylamino)-3-pyrimidin-2-ylsulfanylpropanoate

C15H23N3O2S — CID 63915936

IUPACethyl 2-cyclopropyl-2-(propan-2-ylamino)-3-pyrimidin-2-ylsulfanylpropanoate
SMILESCCOC(=O)C(CSc1ncccn1)(NC(C)C)C1CC1
InChIInChI=1S/C15H23N3O2S/c1-4-20-13(19)15(12-6-7-12,18-11(2)3)10-21-14-16-8-5-9-17-14/h5,8-9,11-12,18H,4,6-7,10H2,1-3H3
InChIKeyFYQCTAHKQBRKIU-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.28
Rot. Bonds8

About ethyl 2-cyclopropyl-2-(propan-2-ylamino)-3-pyrimidin-2-ylsulfanylpropanoate

ethyl 2-cyclopropyl-2-(propan-2-ylamino)-3-pyrimidin-2-ylsulfanylpropanoate (PubChem CID 63915936) has the molecular formula C15H23N3O2S and a molecular weight of 309.43 g/mol. Its IUPAC name is ethyl 2-cyclopropyl-2-(propan-2-ylamino)-3-pyrimidin-2-ylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-cyclopropyl-2-(propan-2-ylamino)-3-pyrimidin-2-ylsulfanylpropanoate
PubChem CID63915936
Molecular FormulaC15H23N3O2S
Molecular Weight309.43 g/mol
Exact Mass309.15
IUPAC Nameethyl 2-cyclopropyl-2-(propan-2-ylamino)-3-pyrimidin-2-ylsulfanylpropanoate
SMILESCCOC(=O)C(CSc1ncccn1)(NC(C)C)C1CC1
InChIInChI=1S/C15H23N3O2S/c1-4-20-13(19)15(12-6-7-12,18-11(2)3)10-21-14-16-8-5-9-17-14/h5,8-9,11-12,18H,4,6-7,10H2,1-3H3
InChIKeyFYQCTAHKQBRKIU-UHFFFAOYSA-N
XLogP2.28
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyclopropyl-2-(propan-2-ylamino)-3-pyrimidin-2-ylsulfanylpropanamide
CID 63918441
ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-pyrimidin-2-ylsulfanylpropanoate
CID 63915943
ethyl 2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propanoate
CID 63916082
ethyl 2-cyclopropyl-2-(ethylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate
CID 63919464
ethyl 2-cyclopropyl-3-(2,3-dihydroxypropylsulfanyl)-2-(propan-2-ylamino)propanoate
CID 79672422
ethyl 2-cyclopropyl-3-pentoxy-2-(propan-2-ylamino)propanoate
CID 63920206
methyl 2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate
CID 63916873
ethyl 2-cyclopropyl-3-(1H-imidazol-2-ylsulfanyl)-2-(methylamino)propanoate
CID 107781833
ethyl 3-cyclopentyloxy-2-cyclopropyl-2-(propan-2-ylamino)propanoate
CID 63920958
methyl 2-cyclopropyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate
CID 106925087
ethyl 2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 63919654
ethyl 2-cyclopropyl-3-(3,4-dimethylpyrrolidin-1-yl)-2-(propan-2-ylamino)propanoate
CID 79178055

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclopropyl-2-(propan-2-ylamino)-3-pyrimidin-2-ylsulfanylpropanoate?
The IUPAC name of ethyl 2-cyclopropyl-2-(propan-2-ylamino)-3-pyrimidin-2-ylsulfanylpropanoate (CID 63915936) is ethyl 2-cyclopropyl-2-(propan-2-ylamino)-3-pyrimidin-2-ylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-cyclopropyl-2-(propan-2-ylamino)-3-pyrimidin-2-ylsulfanylpropanoate?
The canonical SMILES for ethyl 2-cyclopropyl-2-(propan-2-ylamino)-3-pyrimidin-2-ylsulfanylpropanoate is CCOC(=O)C(CSc1ncccn1)(NC(C)C)C1CC1.
What is the InChIKey of ethyl 2-cyclopropyl-2-(propan-2-ylamino)-3-pyrimidin-2-ylsulfanylpropanoate?
The InChIKey is FYQCTAHKQBRKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-4-20-13(19)15(12-6-7-12,18-11(2)3)10-21-14-16-8-5-9-17-14/h5,8-9,11-12,18H,4,6-7,10H2,1-3H3.
What are the key properties of ethyl 2-cyclopropyl-2-(propan-2-ylamino)-3-pyrimidin-2-ylsulfanylpropanoate?
ethyl 2-cyclopropyl-2-(propan-2-ylamino)-3-pyrimidin-2-ylsulfanylpropanoate has a molecular weight of 309.43 g/mol, XLogP of 2.28, 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-(propan-2-ylamino)-3-pyrimidin-2-ylsulfanylpropanoate is sourced from PubChem (CID 63915936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).