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

C18H16N4O2S — CID 22531918

IUPACN-(2-methylphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
SMILESCc1ccc(Sc2ncnc(Nc3ccccc3C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H16N4O2S/c1-12-7-9-14(10-8-12)25-18-16(22(23)24)17(19-11-20-18)21-15-6-4-3-5-13(15)2/h3-11H,1-2H3,(H,19,20,21)
InChIKeyDIZLGKBYHIAOHW-UHFFFAOYSA-N
MW352.42 g/mol
LogP4.90
Rot. Bonds5

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

N-(2-methylphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine (PubChem CID 22531918) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is N-(2-methylphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-methylphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
PubChem CID22531918
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC NameN-(2-methylphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
SMILESCc1ccc(Sc2ncnc(Nc3ccccc3C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H16N4O2S/c1-12-7-9-14(10-8-12)25-18-16(22(23)24)17(19-11-20-18)21-15-6-4-3-5-13(15)2/h3-11H,1-2H3,(H,19,20,21)
InChIKeyDIZLGKBYHIAOHW-UHFFFAOYSA-N
XLogP4.90
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 54.90
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

1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2-phenylhydrazine
CID 22526673
N-(2,4-dichlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22534115
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-(2,4-dimethoxyphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 23494971
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-(4-methylphenyl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine
CID 23487363
6-(4-chlorophenyl)sulfanyl-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine
CID 23488638
1,1-dimethyl-2-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)hydrazine
CID 22528107
6-(4-methylphenyl)sulfanyl-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22534278
4-N-(2-methylphenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23481998

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine?
The IUPAC name of N-(2-methylphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine (CID 22531918) is N-(2-methylphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(2-methylphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(2-methylphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine is Cc1ccc(Sc2ncnc(Nc3ccccc3C)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-(2-methylphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine?
The InChIKey is DIZLGKBYHIAOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-12-7-9-14(10-8-12)25-18-16(22(23)24)17(19-11-20-18)21-15-6-4-3-5-13(15)2/h3-11H,1-2H3,(H,19,20,21).
What are the key properties of N-(2-methylphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine?
N-(2-methylphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine has a molecular weight of 352.42 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22531918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).