1-[3-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]phenyl]ethanone

C18H15ClN4OS — CID 22547377

IUPAC1-[3-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ncnc(Sc3ccc(Cl)cc3)c2N)c1
InChIInChI=1S/C18H15ClN4OS/c1-11(24)12-3-2-4-14(9-12)23-17-16(20)18(22-10-21-17)25-15-7-5-13(19)6-8-15/h2-10H,20H2,1H3,(H,21,22,23)
InChIKeyOVFHXZFCVZCTGI-UHFFFAOYSA-N
MW370.87 g/mol
LogP4.81
Rot. Bonds5

About 1-[3-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]phenyl]ethanone

1-[3-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 22547377) has the molecular formula C18H15ClN4OS and a molecular weight of 370.87 g/mol. Its IUPAC name is 1-[3-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID22547377
Molecular FormulaC18H15ClN4OS
Molecular Weight370.87 g/mol
Exact Mass370.07
IUPAC Name1-[3-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ncnc(Sc3ccc(Cl)cc3)c2N)c1
InChIInChI=1S/C18H15ClN4OS/c1-11(24)12-3-2-4-14(9-12)23-17-16(20)18(22-10-21-17)25-15-7-5-13(19)6-8-15/h2-10H,20H2,1H3,(H,21,22,23)
InChIKeyOVFHXZFCVZCTGI-UHFFFAOYSA-N
XLogP4.81
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.87
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(3-chlorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine
CID 19136585
dimethyl 5-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547577
1-[3-[[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547514
4-N-(3-chlorophenyl)-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine
CID 19148358
6-(4-chlorophenyl)sulfanyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5-diamine
CID 22544900
4-N-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine
CID 19136643
1-[3-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547424
1-[3-[[5-amino-6-(2,5-difluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547532
ethyl 3-[[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]benzoate
CID 23488606
1-[3-[(3-amino-5-chloro-2-pyridinyl)amino]phenyl]ethanone
CID 82059562
6-(4-chlorophenyl)sulfanyl-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine
CID 19136592
1-[3-[[5-amino-6-(2,4-difluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547533

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]phenyl]ethanone (CID 22547377) is 1-[3-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2ncnc(Sc3ccc(Cl)cc3)c2N)c1.
What is the InChIKey of 1-[3-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is OVFHXZFCVZCTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4OS/c1-11(24)12-3-2-4-14(9-12)23-17-16(20)18(22-10-21-17)25-15-7-5-13(19)6-8-15/h2-10H,20H2,1H3,(H,21,22,23).
What are the key properties of 1-[3-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]phenyl]ethanone?
1-[3-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 370.87 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-amino-6-(4-chlorophenyl)sulfanylpyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 22547377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).