1-[4-[[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]phenyl]ethanone

C19H16N4O3S — CID 22533601

IUPAC1-[4-[[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ncnc(Sc3ccc(C)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H16N4O3S/c1-12-3-9-16(10-4-12)27-19-17(23(25)26)18(20-11-21-19)22-15-7-5-14(6-8-15)13(2)24/h3-11H,1-2H3,(H,20,21,22)
InChIKeyHQVYPWNPRYJOHO-UHFFFAOYSA-N
MW380.43 g/mol
LogP4.79
Rot. Bonds6

About 1-[4-[[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]phenyl]ethanone

1-[4-[[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 22533601) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 1-[4-[[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID22533601
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name1-[4-[[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ncnc(Sc3ccc(C)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H16N4O3S/c1-12-3-9-16(10-4-12)27-19-17(23(25)26)18(20-11-21-19)22-15-7-5-14(6-8-15)13(2)24/h3-11H,1-2H3,(H,20,21,22)
InChIKeyHQVYPWNPRYJOHO-UHFFFAOYSA-N
XLogP4.79
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22534268
1-[4-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22532835
6-(4-chlorophenyl)sulfanyl-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23488538
N-(4-chlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22532952
6-(4-methylphenyl)sulfanyl-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22534278
1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2-phenylhydrazine
CID 22526673
1-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]ethanone
CID 4061492
N-(2-methylphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22531918
N-(2,4-dichlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22534115
1-[4-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 23486554
1-[4-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22533383
1-[4-[[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23483576

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]phenyl]ethanone (CID 22533601) is 1-[4-[[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2ncnc(Sc3ccc(C)cc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[4-[[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is HQVYPWNPRYJOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-12-3-9-16(10-4-12)27-19-17(23(25)26)18(20-11-21-19)22-15-7-5-14(6-8-15)13(2)24/h3-11H,1-2H3,(H,20,21,22).
What are the key properties of 1-[4-[[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]phenyl]ethanone?
1-[4-[[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 380.43 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 22533601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).