N-[2-(3-chlorophenyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide

C14H16ClN5OS — CID 8806652

IUPACN-[2-(3-chlorophenyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
SMILESNc1cc(N)nc(SCC(=O)NCCc2cccc(Cl)c2)n1
InChIInChI=1S/C14H16ClN5OS/c15-10-3-1-2-9(6-10)4-5-18-13(21)8-22-14-19-11(16)7-12(17)20-14/h1-3,6-7H,4-5,8H2,(H,18,21)(H4,16,17,19,20)
InChIKeyVGZZQUJLMFIFLR-UHFFFAOYSA-N
MW337.84 g/mol
LogP1.75
Rot. Bonds6

About N-[2-(3-chlorophenyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide

N-[2-(3-chlorophenyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide (PubChem CID 8806652) has the molecular formula C14H16ClN5OS and a molecular weight of 337.84 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
PubChem CID8806652
Molecular FormulaC14H16ClN5OS
Molecular Weight337.84 g/mol
Exact Mass337.08
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
SMILESNc1cc(N)nc(SCC(=O)NCCc2cccc(Cl)c2)n1
InChIInChI=1S/C14H16ClN5OS/c15-10-3-1-2-9(6-10)4-5-18-13(21)8-22-14-19-11(16)7-12(17)20-14/h1-3,6-7H,4-5,8H2,(H,18,21)(H4,16,17,19,20)
InChIKeyVGZZQUJLMFIFLR-UHFFFAOYSA-N
XLogP1.75
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.84
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 2708663
N-[2-(3-chlorophenyl)ethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 26569763
N,N'-bis[2-(3-chlorophenyl)ethyl]butanediamide
CID 2166305
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 16600197
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide
CID 40517895
N-[1-(3-chlorophenyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 4875335
3-(3-aminophenyl)-N-[2-(3-chlorophenyl)ethyl]propanamide
CID 28713453
2-(3-chlorophenyl)ethylurea
CID 127513466
N-(2-acetamidoethyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 60704992
N-[2-(3-chlorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8510228
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-chlorophenyl)ethyl]acetamide
CID 8628892
N-[2-(3-chlorophenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8917136

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide (CID 8806652) is N-[2-(3-chlorophenyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide is Nc1cc(N)nc(SCC(=O)NCCc2cccc(Cl)c2)n1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
The InChIKey is VGZZQUJLMFIFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5OS/c15-10-3-1-2-9(6-10)4-5-18-13(21)8-22-14-19-11(16)7-12(17)20-14/h1-3,6-7H,4-5,8H2,(H,18,21)(H4,16,17,19,20).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide?
N-[2-(3-chlorophenyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide has a molecular weight of 337.84 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 8806652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).