[2-(3-iodoanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

C16H16IN3O3S — CID 40782717

IUPAC[2-(3-iodoanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)OCC(=O)Nc2cccc(I)c2)n1
InChIInChI=1S/C16H16IN3O3S/c1-10-6-11(2)19-16(18-10)24-9-15(22)23-8-14(21)20-13-5-3-4-12(17)7-13/h3-7H,8-9H2,1-2H3,(H,20,21)
InChIKeyYLCRZVDLACQCRI-UHFFFAOYSA-N
MW457.29 g/mol
LogP2.97
Rot. Bonds6

About [2-(3-iodoanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

[2-(3-iodoanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (PubChem CID 40782717) has the molecular formula C16H16IN3O3S and a molecular weight of 457.29 g/mol. Its IUPAC name is [2-(3-iodoanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-(3-iodoanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
PubChem CID40782717
Molecular FormulaC16H16IN3O3S
Molecular Weight457.29 g/mol
Exact Mass457.00
IUPAC Name[2-(3-iodoanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)OCC(=O)Nc2cccc(I)c2)n1
InChIInChI=1S/C16H16IN3O3S/c1-10-6-11(2)19-16(18-10)24-9-15(22)23-8-14(21)20-13-5-3-4-12(17)7-13/h3-7H,8-9H2,1-2H3,(H,20,21)
InChIKeyYLCRZVDLACQCRI-UHFFFAOYSA-N
XLogP2.97
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.29
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)propanamide
CID 851324
(2-Anilino-2-oxoethyl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 16300904
2-[(4,6-dimethyl-2-pyrimidinyl)thio]-N-[4-(4-morpholinyl)phenyl]acetamide
CID 1090938
2-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]thio}-N-phenylacetamide
CID 2225054
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 16305825
3-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-phenylpropanamide
CID 851323
N-(4-morpholin-4-ylphenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 2161217
(1-Anilino-1-oxopropan-2-yl) 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 24684697
2-(4,6-dimethylpyrimidin-2-ylthio)-N-(2-fluorophenyl)acetamide
CID 742076
N-(4-anilinophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 52461044
N-(3-anilinophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 134433585
Cambridge id 5807487
CID 742075

Frequently Asked Questions

What is the IUPAC name of [2-(3-iodoanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of [2-(3-iodoanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (CID 40782717) is [2-(3-iodoanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for [2-(3-iodoanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for [2-(3-iodoanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is Cc1cc(C)nc(SCC(=O)OCC(=O)Nc2cccc(I)c2)n1.
What is the InChIKey of [2-(3-iodoanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is YLCRZVDLACQCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16IN3O3S/c1-10-6-11(2)19-16(18-10)24-9-15(22)23-8-14(21)20-13-5-3-4-12(17)7-13/h3-7H,8-9H2,1-2H3,(H,20,21).
What are the key properties of [2-(3-iodoanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
[2-(3-iodoanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 457.29 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-iodoanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 40782717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).