4-[[4-(3,4-dimethylanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid;methane

C19H23N5O4S — CID 162033902

IUPAC4-[[4-(3,4-dimethylanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid;methane
SMILESC.Cc1ccc(Nc2nc(Nc3ccc(S(=O)(=O)O)c(C)c3)[nH]c(=O)n2)cc1C
InChIInChI=1S/C18H19N5O4S.CH4/c1-10-4-5-13(8-11(10)2)19-16-21-17(23-18(24)22-16)20-14-6-7-15(12(3)9-14)28(25,26)27;/h4-9H,1-3H3,(H,25,26,27)(H3,19,20,21,22,23,24);1H4
InChIKeyYWJWBDQNXKVSEC-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.46
Rot. Bonds5

About 4-[[4-(3,4-dimethylanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid;methane

4-[[4-(3,4-dimethylanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid;methane (PubChem CID 162033902) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is 4-[[4-(3,4-dimethylanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid;methane.

Molecular Properties

Compound Name4-[[4-(3,4-dimethylanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid;methane
PubChem CID162033902
Molecular FormulaC19H23N5O4S
Molecular Weight417.49 g/mol
Exact Mass417.15
IUPAC Name4-[[4-(3,4-dimethylanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid;methane
SMILESC.Cc1ccc(Nc2nc(Nc3ccc(S(=O)(=O)O)c(C)c3)[nH]c(=O)n2)cc1C
InChIInChI=1S/C18H19N5O4S.CH4/c1-10-4-5-13(8-11(10)2)19-16-21-17(23-18(24)22-16)20-14-6-7-15(12(3)9-14)28(25,26)27;/h4-9H,1-3H3,(H,25,26,27)(H3,19,20,21,22,23,24);1H4
InChIKeyYWJWBDQNXKVSEC-UHFFFAOYSA-N
XLogP3.46
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 136647650
4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylbenzenesulfonic acid
CID 21343192
4-[[4-chloro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid
CID 20705358
2-[[2-[(2-ethyl-1,3-dioxoisoindol-2-ium-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid
CID 137136352
4-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid
CID 59858293
4-[[4-(2-acetamidoethylamino)-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid
CID 59105497
3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 136609258
7-[[4-[[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 136656444
3-[[4-(3-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoic acid
CID 136716664
2-[[2-(3-acetamido-4-methylanilino)-6-oxo-1H-1,3,5-triazin-4-yl]amino]naphthalene-1,6-dicarboxylic acid
CID 146311008
2-N-(3,4-dimethylphenyl)-4-N,6-N-diethyl-1,3,5-triazine-2,4,6-triamine
CID 7589382
3-(3,4-dimethylanilino)-6-methyl-4H-1,2,4-triazin-5-one
CID 135432564

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4-dimethylanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid;methane?
The IUPAC name of 4-[[4-(3,4-dimethylanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid;methane (CID 162033902) is 4-[[4-(3,4-dimethylanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid;methane.
What is the SMILES notation for 4-[[4-(3,4-dimethylanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid;methane?
The canonical SMILES for 4-[[4-(3,4-dimethylanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid;methane is C.Cc1ccc(Nc2nc(Nc3ccc(S(=O)(=O)O)c(C)c3)[nH]c(=O)n2)cc1C.
What is the InChIKey of 4-[[4-(3,4-dimethylanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid;methane?
The InChIKey is YWJWBDQNXKVSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S.CH4/c1-10-4-5-13(8-11(10)2)19-16-21-17(23-18(24)22-16)20-14-6-7-15(12(3)9-14)28(25,26)27;/h4-9H,1-3H3,(H,25,26,27)(H3,19,20,21,22,23,24);1H4.
What are the key properties of 4-[[4-(3,4-dimethylanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid;methane?
4-[[4-(3,4-dimethylanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid;methane has a molecular weight of 417.49 g/mol, XLogP of 3.46, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,4-dimethylanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid;methane is sourced from PubChem (CID 162033902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).