N-(2,4-dichlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine

C17H12Cl2N4O2S — CID 22534115

IUPACN-(2,4-dichlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
SMILESCc1ccc(Sc2ncnc(Nc3ccc(Cl)cc3Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H12Cl2N4O2S/c1-10-2-5-12(6-3-10)26-17-15(23(24)25)16(20-9-21-17)22-14-7-4-11(18)8-13(14)19/h2-9H,1H3,(H,20,21,22)
InChIKeyQGGMBEHXEAFXJC-UHFFFAOYSA-N
MW407.28 g/mol
LogP5.89
Rot. Bonds5

About N-(2,4-dichlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine

N-(2,4-dichlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine (PubChem CID 22534115) has the molecular formula C17H12Cl2N4O2S and a molecular weight of 407.28 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
PubChem CID22534115
Molecular FormulaC17H12Cl2N4O2S
Molecular Weight407.28 g/mol
Exact Mass406.01
IUPAC NameN-(2,4-dichlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
SMILESCc1ccc(Sc2ncnc(Nc3ccc(Cl)cc3Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H12Cl2N4O2S/c1-10-2-5-12(6-3-10)26-17-15(23(24)25)16(20-9-21-17)22-14-7-4-11(18)8-13(14)19/h2-9H,1H3,(H,20,21,22)
InChIKeyQGGMBEHXEAFXJC-UHFFFAOYSA-N
XLogP5.89
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.28
LogP ≤ 55.89
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-(4-chlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22532952
N-(2-methylphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22531918
N-(2,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 23494971
6-(4-chlorophenyl)sulfanyl-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine
CID 23488638
N-[4-[[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22534268
1-[4-[[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22533601
6-(2-tert-butylhydrazinyl)-N-(2,4-dichlorophenyl)-5-nitropyrimidin-4-amine
CID 22534157
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
4-N-(2,4-dichlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487362

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine?
The IUPAC name of N-(2,4-dichlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine (CID 22534115) is N-(2,4-dichlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(2,4-dichlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(2,4-dichlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine is Cc1ccc(Sc2ncnc(Nc3ccc(Cl)cc3Cl)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-(2,4-dichlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine?
The InChIKey is QGGMBEHXEAFXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4O2S/c1-10-2-5-12(6-3-10)26-17-15(23(24)25)16(20-9-21-17)22-14-7-4-11(18)8-13(14)19/h2-9H,1H3,(H,20,21,22).
What are the key properties of N-(2,4-dichlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine?
N-(2,4-dichlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine has a molecular weight of 407.28 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22534115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).