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

C12H25N7O6S — CID 91402218

IUPAC2-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid;hydrate
SMILESCCS(=O)(=O)NCCN(C)c1nc(NCCO)nc(NCC(=O)O)n1.O
InChIInChI=1S/C12H23N7O5S.H2O/c1-3-25(23,24)15-4-6-19(2)12-17-10(13-5-7-20)16-11(18-12)14-8-9(21)22;/h15,20H,3-8H2,1-2H3,(H,21,22)(H2,13,14,16,17,18);1H2
InChIKeyFAAXHDKXLSROCU-UHFFFAOYSA-N
MW395.44 g/mol
LogP-2.68
Rot. Bonds12

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

2-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid;hydrate (PubChem CID 91402218) has the molecular formula C12H25N7O6S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid;hydrate.

Molecular Properties

Compound Name2-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid;hydrate
PubChem CID91402218
Molecular FormulaC12H25N7O6S
Molecular Weight395.44 g/mol
Exact Mass395.16
IUPAC Name2-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid;hydrate
SMILESCCS(=O)(=O)NCCN(C)c1nc(NCCO)nc(NCC(=O)O)n1.O
InChIInChI=1S/C12H23N7O5S.H2O/c1-3-25(23,24)15-4-6-19(2)12-17-10(13-5-7-20)16-11(18-12)14-8-9(21)22;/h15,20H,3-8H2,1-2H3,(H,21,22)(H2,13,14,16,17,18);1H2
InChIKeyFAAXHDKXLSROCU-UHFFFAOYSA-N
XLogP-2.68
TPSA201.17 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 5-2.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[4-(hydroperoxymethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]ethyl]ethanesulfonamide
CID 21353399
2-[[4-[2-(Ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid
CID 22942442
2-[[4-(2-Hydroxyethylamino)-6-[2-hydroxyethyl-[2-(propylsulfonylamino)ethyl]amino]-1,3,5-triazin-2-yl]amino]acetic acid
CID 22942484
2-[[4-[2-(Ethylsulfonylamino)-1-methylaziridin-1-ium-1-yl]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid
CID 22955550
2-[[4-[2-(Ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid
CID 22979208
N-[2-[[4,6-bis[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide
CID 58340287
2-[[4-[Carboxymethyl(1-hydroperoxyethenyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-(1-hydroperoxyethenyl)amino]acetic acid
CID 58925127
2-[[4,6-Bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid
CID 118052307
2-[[4-[Carboxymethyl(ethenylperoxy)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-ethenylperoxyamino]acetic acid
CID 121384639
2-[[4-[Bis(carboxymethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid
CID 157907684
2-[[4-(Ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
CID 167346542
2-[[4-[Bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
CID 167346558

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid;hydrate?
The IUPAC name of 2-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid;hydrate (CID 91402218) is 2-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid;hydrate.
What is the SMILES notation for 2-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid;hydrate?
The canonical SMILES for 2-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid;hydrate is CCS(=O)(=O)NCCN(C)c1nc(NCCO)nc(NCC(=O)O)n1.O.
What is the InChIKey of 2-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid;hydrate?
The InChIKey is FAAXHDKXLSROCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N7O5S.H2O/c1-3-25(23,24)15-4-6-19(2)12-17-10(13-5-7-20)16-11(18-12)14-8-9(21)22;/h15,20H,3-8H2,1-2H3,(H,21,22)(H2,13,14,16,17,18);1H2.
What are the key properties of 2-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid;hydrate?
2-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid;hydrate has a molecular weight of 395.44 g/mol, XLogP of -2.68, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid;hydrate is sourced from PubChem (CID 91402218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).