6-N-methyl-5-nitro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine

C8H10F3N5O2S — CID 102809321

IUPAC6-N-methyl-5-nitro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine
SMILESCNc1ncnc(NCCSC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H10F3N5O2S/c1-12-6-5(16(17)18)7(15-4-14-6)13-2-3-19-8(9,10)11/h4H,2-3H2,1H3,(H2,12,13,14,15)
InChIKeyLEZHZSZVJJVPQB-UHFFFAOYSA-N
MW297.26 g/mol
LogP2.09
Rot. Bonds6

About 6-N-methyl-5-nitro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine

6-N-methyl-5-nitro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine (PubChem CID 102809321) has the molecular formula C8H10F3N5O2S and a molecular weight of 297.26 g/mol. Its IUPAC name is 6-N-methyl-5-nitro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-methyl-5-nitro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine
PubChem CID102809321
Molecular FormulaC8H10F3N5O2S
Molecular Weight297.26 g/mol
Exact Mass297.05
IUPAC Name6-N-methyl-5-nitro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine
SMILESCNc1ncnc(NCCSC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H10F3N5O2S/c1-12-6-5(16(17)18)7(15-4-14-6)13-2-3-19-8(9,10)11/h4H,2-3H2,1H3,(H2,12,13,14,15)
InChIKeyLEZHZSZVJJVPQB-UHFFFAOYSA-N
XLogP2.09
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N-[2-(dimethylamino)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 113221961
2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol
CID 78954837
4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839763
methyl 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanoate
CID 113221966
6-N-methyl-5-nitro-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,6-diamine
CID 104854465
N,N-dimethyl-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide
CID 106343456
6-N-methyl-4-N-(3-methylsulfinylbutyl)-5-nitropyrimidine-4,6-diamine
CID 115715755
2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol
CID 103731229
6-N-methyl-4-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80838636
N,2,2-trimethyl-3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanamide
CID 103823303
4-N-[2-(3-fluorophenyl)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 38741029
2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]-N-methylethanesulfonamide
CID 106341005

Frequently Asked Questions

What is the IUPAC name of 6-N-methyl-5-nitro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-methyl-5-nitro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine (CID 102809321) is 6-N-methyl-5-nitro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-methyl-5-nitro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-methyl-5-nitro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine is CNc1ncnc(NCCSC(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 6-N-methyl-5-nitro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine?
The InChIKey is LEZHZSZVJJVPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N5O2S/c1-12-6-5(16(17)18)7(15-4-14-6)13-2-3-19-8(9,10)11/h4H,2-3H2,1H3,(H2,12,13,14,15).
What are the key properties of 6-N-methyl-5-nitro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine?
6-N-methyl-5-nitro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine has a molecular weight of 297.26 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-methyl-5-nitro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 102809321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).