N-methyl-6-(3-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine

C12H12N4O2S — CID 80885957

IUPACN-methyl-6-(3-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
SMILESCNc1ncnc(Sc2cccc(C)c2)c1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O2S/c1-8-4-3-5-9(6-8)19-12-10(16(17)18)11(13-2)14-7-15-12/h3-7H,1-2H3,(H,13,14,15)
InChIKeyXROPIRNRPMQKSN-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.89
Rot. Bonds4

About N-methyl-6-(3-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine

N-methyl-6-(3-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine (PubChem CID 80885957) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is N-methyl-6-(3-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-6-(3-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
PubChem CID80885957
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC NameN-methyl-6-(3-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
SMILESCNc1ncnc(Sc2cccc(C)c2)c1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O2S/c1-8-4-3-5-9(6-8)19-12-10(16(17)18)11(13-2)14-7-15-12/h3-7H,1-2H3,(H,13,14,15)
InChIKeyXROPIRNRPMQKSN-UHFFFAOYSA-N
XLogP2.89
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.89
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

N-methyl-5-nitro-6-pyrimidin-2-ylsulfanylpyrimidin-4-amine
CID 80887637
N-methyl-6-methylsulfanyl-5-nitropyrimidin-4-amine
CID 80886578
1,1-dimethyl-2-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)hydrazine
CID 22528107
N-methyl-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine
CID 113221502
N-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine
CID 112726508
1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2-phenylhydrazine
CID 22526673
N-(2-methylphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22531918
6-(4-methylphenyl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine
CID 23487363
N,5-dimethyl-6-(4-nitrophenyl)sulfanylpyrimidin-4-amine
CID 80883862
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-(3-chlorophenyl)sulfanyl-N,5-dimethylpyrimidin-4-amine
CID 80891996

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-(3-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine?
The IUPAC name of N-methyl-6-(3-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine (CID 80885957) is N-methyl-6-(3-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-methyl-6-(3-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine?
The canonical SMILES for N-methyl-6-(3-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine is CNc1ncnc(Sc2cccc(C)c2)c1[N+](=O)[O-].
What is the InChIKey of N-methyl-6-(3-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine?
The InChIKey is XROPIRNRPMQKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-8-4-3-5-9(6-8)19-12-10(16(17)18)11(13-2)14-7-15-12/h3-7H,1-2H3,(H,13,14,15).
What are the key properties of N-methyl-6-(3-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine?
N-methyl-6-(3-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine has a molecular weight of 276.32 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-(3-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 80885957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).