methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropanoate

C15H21N3O2S — CID 63919069

IUPACmethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropanoate
SMILESCOC(=O)C(CSc1ncc(C)cn1)(NC1CC1)C1CC1
InChIInChI=1S/C15H21N3O2S/c1-10-7-16-14(17-8-10)21-9-15(11-3-4-11,13(19)20-2)18-12-5-6-12/h7-8,11-12,18H,3-6,9H2,1-2H3
InChIKeyQIKWTZRJHDHMDQ-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.95
Rot. Bonds7

About methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropanoate

methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropanoate (PubChem CID 63919069) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropanoate
PubChem CID63919069
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Namemethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropanoate
SMILESCOC(=O)C(CSc1ncc(C)cn1)(NC1CC1)C1CC1
InChIInChI=1S/C15H21N3O2S/c1-10-7-16-14(17-8-10)21-9-15(11-3-4-11,13(19)20-2)18-12-5-6-12/h7-8,11-12,18H,3-6,9H2,1-2H3
InChIKeyQIKWTZRJHDHMDQ-UHFFFAOYSA-N
XLogP1.95
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-pyrimidin-2-ylsulfanylpropanoate
CID 63915943
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylphenyl)sulfanylpropanoate
CID 63921227
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoate
CID 63915507
2-amino-2-cyclopropyl-3-(5-methylpyrimidin-2-yl)sulfanylpropanamide
CID 63918876
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylphenoxy)propanoate
CID 63919019
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoate
CID 79327118
ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(1-methylimidazol-2-yl)sulfanylpropanoate
CID 63917079
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)propanoate
CID 63919975
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2-propoxyethoxy)propanoate
CID 63920027
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,2-difluoroethoxy)propanoate
CID 82006240
2-amino-2-cyclopropyl-3-(5-methylpyrimidin-2-yl)sulfanylpropan-1-ol
CID 64819233
2-(cyclopropylamino)-2-methyl-4-(5-methylpyrimidin-2-yl)sulfanylbutan-1-ol
CID 64819014

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropanoate?
The IUPAC name of methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropanoate (CID 63919069) is methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropanoate?
The canonical SMILES for methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropanoate is COC(=O)C(CSc1ncc(C)cn1)(NC1CC1)C1CC1.
What is the InChIKey of methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropanoate?
The InChIKey is QIKWTZRJHDHMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-10-7-16-14(17-8-10)21-9-15(11-3-4-11,13(19)20-2)18-12-5-6-12/h7-8,11-12,18H,3-6,9H2,1-2H3.
What are the key properties of methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropanoate?
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropanoate has a molecular weight of 307.42 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropanoate is sourced from PubChem (CID 63919069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).