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

C19H22N4O4S — CID 7805067

IUPAC[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCCNC(=O)NC(=O)COC(=O)c1ccccc1CSc1nc(C)cc(C)n1
InChIInChI=1S/C19H22N4O4S/c1-4-20-18(26)23-16(24)10-27-17(25)15-8-6-5-7-14(15)11-28-19-21-12(2)9-13(3)22-19/h5-9H,4,10-11H2,1-3H3,(H2,20,23,24,26)
InChIKeyRCWWQHAWRNKBLL-UHFFFAOYSA-N
MW402.48 g/mol
LogP2.39
Rot. Bonds7

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

[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate (PubChem CID 7805067) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is [2-(ethylcarbamoylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
PubChem CID7805067
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCCNC(=O)NC(=O)COC(=O)c1ccccc1CSc1nc(C)cc(C)n1
InChIInChI=1S/C19H22N4O4S/c1-4-20-18(26)23-16(24)10-27-17(25)15-8-6-5-7-14(15)11-28-19-21-12(2)9-13(3)22-19/h5-9H,4,10-11H2,1-3H3,(H2,20,23,24,26)
InChIKeyRCWWQHAWRNKBLL-UHFFFAOYSA-N
XLogP2.39
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7805105
(2-oxo-2-piperidin-1-ylethyl) 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7805114
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 16513087
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7805117
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540064
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2511496
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621703
(4-nitrophenyl)methyl 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7805089
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
CID 8980707
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066702
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805239
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 7805139

Frequently Asked Questions

What is the IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate (CID 7805067) is [2-(ethylcarbamoylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for [2-(ethylcarbamoylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for [2-(ethylcarbamoylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate is CCNC(=O)NC(=O)COC(=O)c1ccccc1CSc1nc(C)cc(C)n1.
What is the InChIKey of [2-(ethylcarbamoylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is RCWWQHAWRNKBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-4-20-18(26)23-16(24)10-27-17(25)15-8-6-5-7-14(15)11-28-19-21-12(2)9-13(3)22-19/h5-9H,4,10-11H2,1-3H3,(H2,20,23,24,26).
What are the key properties of [2-(ethylcarbamoylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate?
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 402.48 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylcarbamoylamino)-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 7805067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).