1-[[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]sulfonylamino]-1-phenylguanidine;hydrochloride

C18H19Cl2N7O2S — CID 161284734

IUPAC1-[[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]sulfonylamino]-1-phenylguanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N(NS(=O)(=O)c1cc(-c2cnc(N)nc2C)ccc1Cl)c1ccccc1
InChIInChI=1S/C18H18ClN7O2S.ClH/c1-11-14(10-23-18(22)24-11)12-7-8-15(19)16(9-12)29(27,28)25-26(17(20)21)13-5-3-2-4-6-13;/h2-10,25H,1H3,(H3,20,21)(H2,22,23,24);1H
InChIKeyLFQNYJRVCOOMTE-UHFFFAOYSA-N
MW468.37 g/mol
LogP2.70
Rot. Bonds5

About 1-[[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]sulfonylamino]-1-phenylguanidine;hydrochloride

1-[[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]sulfonylamino]-1-phenylguanidine;hydrochloride (PubChem CID 161284734) has the molecular formula C18H19Cl2N7O2S and a molecular weight of 468.37 g/mol. Its IUPAC name is 1-[[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]sulfonylamino]-1-phenylguanidine;hydrochloride.

Molecular Properties

Compound Name1-[[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]sulfonylamino]-1-phenylguanidine;hydrochloride
PubChem CID161284734
Molecular FormulaC18H19Cl2N7O2S
Molecular Weight468.37 g/mol
Exact Mass467.07
IUPAC Name1-[[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]sulfonylamino]-1-phenylguanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N(NS(=O)(=O)c1cc(-c2cnc(N)nc2C)ccc1Cl)c1ccccc1
InChIInChI=1S/C18H18ClN7O2S.ClH/c1-11-14(10-23-18(22)24-11)12-7-8-15(19)16(9-12)29(27,28)25-26(17(20)21)13-5-3-2-4-6-13;/h2-10,25H,1H3,(H3,20,21)(H2,22,23,24);1H
InChIKeyLFQNYJRVCOOMTE-UHFFFAOYSA-N
XLogP2.70
TPSA151.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.37
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]sulfonylamino]-1-phenylguanidine;hydrochloride 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 1-[[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]sulfonylamino]-1-phenylguanidine;hydrochloride?
The IUPAC name of 1-[[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]sulfonylamino]-1-phenylguanidine;hydrochloride (CID 161284734) is 1-[[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]sulfonylamino]-1-phenylguanidine;hydrochloride.
What is the SMILES notation for 1-[[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]sulfonylamino]-1-phenylguanidine;hydrochloride?
The canonical SMILES for 1-[[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]sulfonylamino]-1-phenylguanidine;hydrochloride is Cl.[H]/N=C(\N)N(NS(=O)(=O)c1cc(-c2cnc(N)nc2C)ccc1Cl)c1ccccc1.
What is the InChIKey of 1-[[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]sulfonylamino]-1-phenylguanidine;hydrochloride?
The InChIKey is LFQNYJRVCOOMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN7O2S.ClH/c1-11-14(10-23-18(22)24-11)12-7-8-15(19)16(9-12)29(27,28)25-26(17(20)21)13-5-3-2-4-6-13;/h2-10,25H,1H3,(H3,20,21)(H2,22,23,24);1H.
What are the key properties of 1-[[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]sulfonylamino]-1-phenylguanidine;hydrochloride?
1-[[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]sulfonylamino]-1-phenylguanidine;hydrochloride has a molecular weight of 468.37 g/mol, XLogP of 2.70, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]sulfonylamino]-1-phenylguanidine;hydrochloride is sourced from PubChem (CID 161284734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).