4-[[4-(2-hydroxyethylamino)-6-[2-(methanesulfonamido)ethyl-methylamino]-1,3,5-triazin-2-yl]amino]benzoic acid;meitnerium;hydrate

C16H25MtN7O6S — CID 159737265

IUPAC4-[[4-(2-hydroxyethylamino)-6-[2-(methanesulfonamido)ethyl-methylamino]-1,3,5-triazin-2-yl]amino]benzoic acid;meitnerium;hydrate
SMILESCN(CCNS(C)(=O)=O)c1nc(NCCO)nc(Nc2ccc(C(=O)O)cc2)n1.O.[Mt]
InChIInChI=1S/C16H23N7O5S.Mt.H2O/c1-23(9-7-18-29(2,27)28)16-21-14(17-8-10-24)20-15(22-16)19-12-5-3-11(4-6-12)13(25)26;;/h3-6,18,24H,7-10H2,1-2H3,(H,25,26)(H2,17,19,20,21,22);;1H2
InChIKeyCXEHVFCWTMVKQR-UHFFFAOYSA-N
MW721.49 g/mol
LogP-1.12
Rot. Bonds11

About 4-[[4-(2-hydroxyethylamino)-6-[2-(methanesulfonamido)ethyl-methylamino]-1,3,5-triazin-2-yl]amino]benzoic acid;meitnerium;hydrate

4-[[4-(2-hydroxyethylamino)-6-[2-(methanesulfonamido)ethyl-methylamino]-1,3,5-triazin-2-yl]amino]benzoic acid;meitnerium;hydrate (PubChem CID 159737265) has the molecular formula C16H25MtN7O6S and a molecular weight of 721.49 g/mol. Its IUPAC name is 4-[[4-(2-hydroxyethylamino)-6-[2-(methanesulfonamido)ethyl-methylamino]-1,3,5-triazin-2-yl]amino]benzoic acid;meitnerium;hydrate.

Molecular Properties

Compound Name4-[[4-(2-hydroxyethylamino)-6-[2-(methanesulfonamido)ethyl-methylamino]-1,3,5-triazin-2-yl]amino]benzoic acid;meitnerium;hydrate
PubChem CID159737265
Molecular FormulaC16H25MtN7O6S
Molecular Weight721.49 g/mol
Exact Mass721.31
IUPAC Name4-[[4-(2-hydroxyethylamino)-6-[2-(methanesulfonamido)ethyl-methylamino]-1,3,5-triazin-2-yl]amino]benzoic acid;meitnerium;hydrate
SMILESCN(CCNS(C)(=O)=O)c1nc(NCCO)nc(Nc2ccc(C(=O)O)cc2)n1.O.[Mt]
InChIInChI=1S/C16H23N7O5S.Mt.H2O/c1-23(9-7-18-29(2,27)28)16-21-14(17-8-10-24)20-15(22-16)19-12-5-3-11(4-6-12)13(25)26;;/h3-6,18,24H,7-10H2,1-2H3,(H,25,26)(H2,17,19,20,21,22);;1H2
InChIKeyCXEHVFCWTMVKQR-UHFFFAOYSA-N
XLogP-1.12
TPSA201.17 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.49
LogP ≤ 5-1.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid;hydrate
CID 91135901
2-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid
CID 22942442
5-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
CID 90253652
disodium;5-[[4-(4-acetylanilino)-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(4-acetylanilino)-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 23386329
5-[[4-[[4-[2-hydroxyethyl(methyl)amino]-6-[4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid
CID 89211151
4-acetyl-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide
CID 172871592
2-[[4-anilino-6-[4-[2-[4-[[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]-methylamino]ethanol
CID 66838275
2-[[4-(diethylamino)-6-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]amino]ethanol
CID 117093688
4-[[4-(4-carboxyanilino)-6-[4-(dimethylamino)phenyl]-1,3,5-triazin-2-yl]amino]benzoic acid
CID 90753530
2-[(4-anilino-6-methyl-1,3,5-triazin-2-yl)-methylamino]ethanol
CID 67518527
4-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193789
2-[[4-(dimethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanol
CID 67172901

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-hydroxyethylamino)-6-[2-(methanesulfonamido)ethyl-methylamino]-1,3,5-triazin-2-yl]amino]benzoic acid;meitnerium;hydrate?
The IUPAC name of 4-[[4-(2-hydroxyethylamino)-6-[2-(methanesulfonamido)ethyl-methylamino]-1,3,5-triazin-2-yl]amino]benzoic acid;meitnerium;hydrate (CID 159737265) is 4-[[4-(2-hydroxyethylamino)-6-[2-(methanesulfonamido)ethyl-methylamino]-1,3,5-triazin-2-yl]amino]benzoic acid;meitnerium;hydrate.
What is the SMILES notation for 4-[[4-(2-hydroxyethylamino)-6-[2-(methanesulfonamido)ethyl-methylamino]-1,3,5-triazin-2-yl]amino]benzoic acid;meitnerium;hydrate?
The canonical SMILES for 4-[[4-(2-hydroxyethylamino)-6-[2-(methanesulfonamido)ethyl-methylamino]-1,3,5-triazin-2-yl]amino]benzoic acid;meitnerium;hydrate is CN(CCNS(C)(=O)=O)c1nc(NCCO)nc(Nc2ccc(C(=O)O)cc2)n1.O.[Mt].
What is the InChIKey of 4-[[4-(2-hydroxyethylamino)-6-[2-(methanesulfonamido)ethyl-methylamino]-1,3,5-triazin-2-yl]amino]benzoic acid;meitnerium;hydrate?
The InChIKey is CXEHVFCWTMVKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O5S.Mt.H2O/c1-23(9-7-18-29(2,27)28)16-21-14(17-8-10-24)20-15(22-16)19-12-5-3-11(4-6-12)13(25)26;;/h3-6,18,24H,7-10H2,1-2H3,(H,25,26)(H2,17,19,20,21,22);;1H2.
What are the key properties of 4-[[4-(2-hydroxyethylamino)-6-[2-(methanesulfonamido)ethyl-methylamino]-1,3,5-triazin-2-yl]amino]benzoic acid;meitnerium;hydrate?
4-[[4-(2-hydroxyethylamino)-6-[2-(methanesulfonamido)ethyl-methylamino]-1,3,5-triazin-2-yl]amino]benzoic acid;meitnerium;hydrate has a molecular weight of 721.49 g/mol, XLogP of -1.12, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-hydroxyethylamino)-6-[2-(methanesulfonamido)ethyl-methylamino]-1,3,5-triazin-2-yl]amino]benzoic acid;meitnerium;hydrate is sourced from PubChem (CID 159737265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).