[2-(cyclopropylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate

C19H21N3O3S — CID 7805105

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCc1cc(C)nc(SCc2ccccc2C(=O)OCC(=O)NC2CC2)n1
InChIInChI=1S/C19H21N3O3S/c1-12-9-13(2)21-19(20-12)26-11-14-5-3-4-6-16(14)18(24)25-10-17(23)22-15-7-8-15/h3-6,9,15H,7-8,10-11H2,1-2H3,(H,22,23)
InChIKeyJBZKAEOHELDZJF-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.82
Rot. Bonds7

About [2-(cyclopropylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate

[2-(cyclopropylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate (PubChem CID 7805105) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
PubChem CID7805105
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCc1cc(C)nc(SCc2ccccc2C(=O)OCC(=O)NC2CC2)n1
InChIInChI=1S/C19H21N3O3S/c1-12-9-13(2)21-19(20-12)26-11-14-5-3-4-6-16(14)18(24)25-10-17(23)22-15-7-8-15/h3-6,9,15H,7-8,10-11H2,1-2H3,(H,22,23)
InChIKeyJBZKAEOHELDZJF-UHFFFAOYSA-N
XLogP2.82
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(cyclopropylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate with MolForge

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Related Compounds

[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7805067
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7805117
(2-oxo-2-piperidin-1-ylethyl) 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7805114
[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 16610843
[2-(cyclopropylamino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658293
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 7362120
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-benzylbenzoate
CID 7809504
[2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725286
(4-nitrophenyl)methyl 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7805089
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805161
[2-(cyclopropylamino)-2-oxoethyl] 2-methoxybenzoate
CID 2715031
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
CID 8980707

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate (CID 7805105) is [2-(cyclopropylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate is Cc1cc(C)nc(SCc2ccccc2C(=O)OCC(=O)NC2CC2)n1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is JBZKAEOHELDZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-12-9-13(2)21-19(20-12)26-11-14-5-3-4-6-16(14)18(24)25-10-17(23)22-15-7-8-15/h3-6,9,15H,7-8,10-11H2,1-2H3,(H,22,23).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate?
[2-(cyclopropylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 371.46 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 7805105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).