4-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]benzenesulfonamide;dihydrochloride

C15H22Cl2N6O2S — CID 154890990

IUPAC4-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]benzenesulfonamide;dihydrochloride
SMILESCl.Cl.Nc1nc2c(c(NCc3ccc(S(N)(=O)=O)cc3)n1)CCNCC2
InChIInChI=1S/C15H20N6O2S.2ClH/c16-15-20-13-6-8-18-7-5-12(13)14(21-15)19-9-10-1-3-11(4-2-10)24(17,22)23;;/h1-4,18H,5-9H2,(H2,17,22,23)(H3,16,19,20,21);2*1H
InChIKeyYHUTVJALHXLRHN-UHFFFAOYSA-N
MW421.35 g/mol
LogP0.85
Rot. Bonds4

About 4-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]benzenesulfonamide;dihydrochloride

4-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]benzenesulfonamide;dihydrochloride (PubChem CID 154890990) has the molecular formula C15H22Cl2N6O2S and a molecular weight of 421.35 g/mol. Its IUPAC name is 4-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]benzenesulfonamide;dihydrochloride.

Molecular Properties

Compound Name4-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]benzenesulfonamide;dihydrochloride
PubChem CID154890990
Molecular FormulaC15H22Cl2N6O2S
Molecular Weight421.35 g/mol
Exact Mass420.09
IUPAC Name4-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]benzenesulfonamide;dihydrochloride
SMILESCl.Cl.Nc1nc2c(c(NCc3ccc(S(N)(=O)=O)cc3)n1)CCNCC2
InChIInChI=1S/C15H20N6O2S.2ClH/c16-15-20-13-6-8-18-7-5-12(13)14(21-15)19-9-10-1-3-11(4-2-10)24(17,22)23;;/h1-4,18H,5-9H2,(H2,17,22,23)(H3,16,19,20,21);2*1H
InChIKeyYHUTVJALHXLRHN-UHFFFAOYSA-N
XLogP0.85
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]benzenesulfonamide;dihydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]benzenesulfonamide;dihydrochloride?
The IUPAC name of 4-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]benzenesulfonamide;dihydrochloride (CID 154890990) is 4-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]benzenesulfonamide;dihydrochloride.
What is the SMILES notation for 4-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]benzenesulfonamide;dihydrochloride?
The canonical SMILES for 4-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]benzenesulfonamide;dihydrochloride is Cl.Cl.Nc1nc2c(c(NCc3ccc(S(N)(=O)=O)cc3)n1)CCNCC2.
What is the InChIKey of 4-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]benzenesulfonamide;dihydrochloride?
The InChIKey is YHUTVJALHXLRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2S.2ClH/c16-15-20-13-6-8-18-7-5-12(13)14(21-15)19-9-10-1-3-11(4-2-10)24(17,22)23;;/h1-4,18H,5-9H2,(H2,17,22,23)(H3,16,19,20,21);2*1H.
What are the key properties of 4-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]benzenesulfonamide;dihydrochloride?
4-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]benzenesulfonamide;dihydrochloride has a molecular weight of 421.35 g/mol, XLogP of 0.85, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]benzenesulfonamide;dihydrochloride is sourced from PubChem (CID 154890990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).