N-(4-chlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine

C17H13ClN4O2S — CID 22532952

IUPACN-(4-chlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
SMILESCc1ccc(Sc2ncnc(Nc3ccc(Cl)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H13ClN4O2S/c1-11-2-8-14(9-3-11)25-17-15(22(23)24)16(19-10-20-17)21-13-6-4-12(18)5-7-13/h2-10H,1H3,(H,19,20,21)
InChIKeyRISWUHLHFMRSEF-UHFFFAOYSA-N
MW372.84 g/mol
LogP5.24
Rot. Bonds5

About N-(4-chlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine

N-(4-chlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine (PubChem CID 22532952) has the molecular formula C17H13ClN4O2S and a molecular weight of 372.84 g/mol. Its IUPAC name is N-(4-chlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
PubChem CID22532952
Molecular FormulaC17H13ClN4O2S
Molecular Weight372.84 g/mol
Exact Mass372.04
IUPAC NameN-(4-chlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
SMILESCc1ccc(Sc2ncnc(Nc3ccc(Cl)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H13ClN4O2S/c1-11-2-8-14(9-3-11)25-17-15(22(23)24)16(19-10-20-17)21-13-6-4-12(18)5-7-13/h2-10H,1H3,(H,19,20,21)
InChIKeyRISWUHLHFMRSEF-UHFFFAOYSA-N
XLogP5.24
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.84
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-(4-chlorophenyl)sulfanyl-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23488538
N-(2,4-dichlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22534115
N-[4-[[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22534268
4-N-(4-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532829
1-[4-[[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22533601
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
N-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 23480553
N-tert-butyl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 23478660
N-(2-methylphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22531918
ethyl 3-[[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]benzoate
CID 23488606
6-(4-chlorophenyl)sulfanyl-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine
CID 23488638

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine?
The IUPAC name of N-(4-chlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine (CID 22532952) is N-(4-chlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(4-chlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(4-chlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine is Cc1ccc(Sc2ncnc(Nc3ccc(Cl)cc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-chlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine?
The InChIKey is RISWUHLHFMRSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2S/c1-11-2-8-14(9-3-11)25-17-15(22(23)24)16(19-10-20-17)21-13-6-4-12(18)5-7-13/h2-10H,1H3,(H,19,20,21).
What are the key properties of N-(4-chlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine?
N-(4-chlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine has a molecular weight of 372.84 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22532952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).