methanesulfonic acid;5-methyl-2-N,4-N,6-N-triphenylpyrimidine-2,4,6-triamine;trioxidanylsulfanylmethane

C26H33N5O9S3 — CID 159056252

IUPACmethanesulfonic acid;5-methyl-2-N,4-N,6-N-triphenylpyrimidine-2,4,6-triamine;trioxidanylsulfanylmethane
SMILESCS(=O)(=O)O.CS(=O)(=O)O.CSOOO.Cc1c(Nc2ccccc2)nc(Nc2ccccc2)nc1Nc1ccccc1
InChIInChI=1S/C23H21N5.3CH4O3S/c1-17-21(24-18-11-5-2-6-12-18)27-23(26-20-15-9-4-10-16-20)28-22(17)25-19-13-7-3-8-14-19;2*1-5(2,3)4;1-5-4-3-2/h2-16H,1H3,(H3,24,25,26,27,28);2*1H3,(H,2,3,4);2H,1H3
InChIKeyZKNARDQKGVNKJL-UHFFFAOYSA-N
MW655.78 g/mol
LogP5.71
Rot. Bonds8

About methanesulfonic acid;5-methyl-2-N,4-N,6-N-triphenylpyrimidine-2,4,6-triamine;trioxidanylsulfanylmethane

methanesulfonic acid;5-methyl-2-N,4-N,6-N-triphenylpyrimidine-2,4,6-triamine;trioxidanylsulfanylmethane (PubChem CID 159056252) has the molecular formula C26H33N5O9S3 and a molecular weight of 655.78 g/mol. Its IUPAC name is methanesulfonic acid;5-methyl-2-N,4-N,6-N-triphenylpyrimidine-2,4,6-triamine;trioxidanylsulfanylmethane.

Molecular Properties

Compound Namemethanesulfonic acid;5-methyl-2-N,4-N,6-N-triphenylpyrimidine-2,4,6-triamine;trioxidanylsulfanylmethane
PubChem CID159056252
Molecular FormulaC26H33N5O9S3
Molecular Weight655.78 g/mol
Exact Mass655.14
IUPAC Namemethanesulfonic acid;5-methyl-2-N,4-N,6-N-triphenylpyrimidine-2,4,6-triamine;trioxidanylsulfanylmethane
SMILESCS(=O)(=O)O.CS(=O)(=O)O.CSOOO.Cc1c(Nc2ccccc2)nc(Nc2ccccc2)nc1Nc1ccccc1
InChIInChI=1S/C23H21N5.3CH4O3S/c1-17-21(24-18-11-5-2-6-12-18)27-23(26-20-15-9-4-10-16-20)28-22(17)25-19-13-7-3-8-14-19;2*1-5(2,3)4;1-5-4-3-2/h2-16H,1H3,(H3,24,25,26,27,28);2*1H3,(H,2,3,4);2H,1H3
InChIKeyZKNARDQKGVNKJL-UHFFFAOYSA-N
XLogP5.71
TPSA209.30 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500655.78
LogP ≤ 55.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze methanesulfonic acid;5-methyl-2-N,4-N,6-N-triphenylpyrimidine-2,4,6-triamine;trioxidanylsulfanylmethane with MolForge

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Launch Full Analysis

Related Compounds

methanesulfonic acid;methyl 2,6-dianilino-4,5-dimethylpyridine-3-carboxylate
CID 162317201
3,4-dimethyl-2-N,6-N-diphenylpyridine-2,6-diamine;methanesulfonic acid
CID 162337786
N-phenylaniline;sulfuric acid
CID 11486
5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
CID 18716057
tris(2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5,7,9,11,13,16,18,20-decaene);methanesulfonic acid;tetrakis(trioxidanylsulfanylmethane)
CID 161138566
4-ethyl-6-hydrazinyl-5-methyl-N-phenylpyrimidin-2-amine
CID 94672741
5-methoxy-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine
CID 139976110
3,5-bis[(4-anilino-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
CID 21351802
2-anilino-4,6-dimethylpyrimidin-5-ol
CID 45097442
5-benzyl-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine
CID 139976267
2-[[3-cyano-4,5-dimethyl-6-[2-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]benzenesulfonic acid
CID 20818005
carbanide;ethane;5-methyl-2-N,4-N-diphenylpyrimidine-2,4-diamine;yttrium
CID 157300828

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;5-methyl-2-N,4-N,6-N-triphenylpyrimidine-2,4,6-triamine;trioxidanylsulfanylmethane?
The IUPAC name of methanesulfonic acid;5-methyl-2-N,4-N,6-N-triphenylpyrimidine-2,4,6-triamine;trioxidanylsulfanylmethane (CID 159056252) is methanesulfonic acid;5-methyl-2-N,4-N,6-N-triphenylpyrimidine-2,4,6-triamine;trioxidanylsulfanylmethane.
What is the SMILES notation for methanesulfonic acid;5-methyl-2-N,4-N,6-N-triphenylpyrimidine-2,4,6-triamine;trioxidanylsulfanylmethane?
The canonical SMILES for methanesulfonic acid;5-methyl-2-N,4-N,6-N-triphenylpyrimidine-2,4,6-triamine;trioxidanylsulfanylmethane is CS(=O)(=O)O.CS(=O)(=O)O.CSOOO.Cc1c(Nc2ccccc2)nc(Nc2ccccc2)nc1Nc1ccccc1.
What is the InChIKey of methanesulfonic acid;5-methyl-2-N,4-N,6-N-triphenylpyrimidine-2,4,6-triamine;trioxidanylsulfanylmethane?
The InChIKey is ZKNARDQKGVNKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5.3CH4O3S/c1-17-21(24-18-11-5-2-6-12-18)27-23(26-20-15-9-4-10-16-20)28-22(17)25-19-13-7-3-8-14-19;2*1-5(2,3)4;1-5-4-3-2/h2-16H,1H3,(H3,24,25,26,27,28);2*1H3,(H,2,3,4);2H,1H3.
What are the key properties of methanesulfonic acid;5-methyl-2-N,4-N,6-N-triphenylpyrimidine-2,4,6-triamine;trioxidanylsulfanylmethane?
methanesulfonic acid;5-methyl-2-N,4-N,6-N-triphenylpyrimidine-2,4,6-triamine;trioxidanylsulfanylmethane has a molecular weight of 655.78 g/mol, XLogP of 5.71, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;5-methyl-2-N,4-N,6-N-triphenylpyrimidine-2,4,6-triamine;trioxidanylsulfanylmethane is sourced from PubChem (CID 159056252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).