1-[3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]ethanone

C13H12ClN3OS — CID 71671574

IUPAC1-[3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]ethanone
SMILESCSc1nc(Cl)cc(Nc2cccc(C(C)=O)c2)n1
InChIInChI=1S/C13H12ClN3OS/c1-8(18)9-4-3-5-10(6-9)15-12-7-11(14)16-13(17-12)19-2/h3-7H,1-2H3,(H,15,16,17)
InChIKeyWOFRYOKAEAPBBO-UHFFFAOYSA-N
MW293.78 g/mol
LogP3.80
Rot. Bonds4

About 1-[3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]ethanone

1-[3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]ethanone (PubChem CID 71671574) has the molecular formula C13H12ClN3OS and a molecular weight of 293.78 g/mol. Its IUPAC name is 1-[3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]ethanone
PubChem CID71671574
Molecular FormulaC13H12ClN3OS
Molecular Weight293.78 g/mol
Exact Mass293.04
IUPAC Name1-[3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]ethanone
SMILESCSc1nc(Cl)cc(Nc2cccc(C(C)=O)c2)n1
InChIInChI=1S/C13H12ClN3OS/c1-8(18)9-4-3-5-10(6-9)15-12-7-11(14)16-13(17-12)19-2/h3-7H,1-2H3,(H,15,16,17)
InChIKeyWOFRYOKAEAPBBO-UHFFFAOYSA-N
XLogP3.80
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-N-methylbenzamide
CID 88571946
6-chloro-2-methylsulfanyl-N-(3-methylsulfanylphenyl)pyrimidin-4-amine
CID 80544469
6-chloro-N-(3,4-dichlorophenyl)-2-methylsulfanylpyrimidin-4-amine
CID 80544635
1-[3-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112931419
3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid
CID 19257146
1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865840
6-chloro-N-(2-chlorophenyl)-2-methylsulfanylpyrimidin-4-amine
CID 80545283
1-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865974
1-[3-[[6-(2-fluoroanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112877826
6-(3-acetylanilino)-N-(2,6-difluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112850806
1-[3-[[5-(4-chloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112966020
1-[3-[[2-(3,5-dimethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112928333

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]ethanone?
The IUPAC name of 1-[3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]ethanone (CID 71671574) is 1-[3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]ethanone is CSc1nc(Cl)cc(Nc2cccc(C(C)=O)c2)n1.
What is the InChIKey of 1-[3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]ethanone?
The InChIKey is WOFRYOKAEAPBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3OS/c1-8(18)9-4-3-5-10(6-9)15-12-7-11(14)16-13(17-12)19-2/h3-7H,1-2H3,(H,15,16,17).
What are the key properties of 1-[3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]ethanone?
1-[3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]ethanone has a molecular weight of 293.78 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]ethanone is sourced from PubChem (CID 71671574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).