N'-amino-2-[4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-6-sulfamoylbenzenecarboximidamide

C19H21N7O2S — CID 144893266

IUPACN'-amino-2-[4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-6-sulfamoylbenzenecarboximidamide
SMILESN/N=C(\N)c1c(-c2ccc(CNCc3ccncn3)cc2)cccc1S(N)(=O)=O
InChIInChI=1S/C19H21N7O2S/c20-19(26-21)18-16(2-1-3-17(18)29(22,27)28)14-6-4-13(5-7-14)10-24-11-15-8-9-23-12-25-15/h1-9,12,24H,10-11,21H2,(H2,20,26)(H2,22,27,28)
InChIKeyBVVGCCJYJSCBBK-UHFFFAOYSA-N
MW411.49 g/mol
LogP0.66
Rot. Bonds7

About N'-amino-2-[4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-6-sulfamoylbenzenecarboximidamide

N'-amino-2-[4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-6-sulfamoylbenzenecarboximidamide (PubChem CID 144893266) has the molecular formula C19H21N7O2S and a molecular weight of 411.49 g/mol. Its IUPAC name is N'-amino-2-[4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-6-sulfamoylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-amino-2-[4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-6-sulfamoylbenzenecarboximidamide
PubChem CID144893266
Molecular FormulaC19H21N7O2S
Molecular Weight411.49 g/mol
Exact Mass411.15
IUPAC NameN'-amino-2-[4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-6-sulfamoylbenzenecarboximidamide
SMILESN/N=C(\N)c1c(-c2ccc(CNCc3ccncn3)cc2)cccc1S(N)(=O)=O
InChIInChI=1S/C19H21N7O2S/c20-19(26-21)18-16(2-1-3-17(18)29(22,27)28)14-6-4-13(5-7-14)10-24-11-15-8-9-23-12-25-15/h1-9,12,24H,10-11,21H2,(H2,20,26)(H2,22,27,28)
InChIKeyBVVGCCJYJSCBBK-UHFFFAOYSA-N
XLogP0.66
TPSA162.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-amino-2-[4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-6-sulfamoylbenzenecarboximidamide?
The IUPAC name of N'-amino-2-[4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-6-sulfamoylbenzenecarboximidamide (CID 144893266) is N'-amino-2-[4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-6-sulfamoylbenzenecarboximidamide.
What is the SMILES notation for N'-amino-2-[4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-6-sulfamoylbenzenecarboximidamide?
The canonical SMILES for N'-amino-2-[4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-6-sulfamoylbenzenecarboximidamide is N/N=C(\N)c1c(-c2ccc(CNCc3ccncn3)cc2)cccc1S(N)(=O)=O.
What is the InChIKey of N'-amino-2-[4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-6-sulfamoylbenzenecarboximidamide?
The InChIKey is BVVGCCJYJSCBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2S/c20-19(26-21)18-16(2-1-3-17(18)29(22,27)28)14-6-4-13(5-7-14)10-24-11-15-8-9-23-12-25-15/h1-9,12,24H,10-11,21H2,(H2,20,26)(H2,22,27,28).
What are the key properties of N'-amino-2-[4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-6-sulfamoylbenzenecarboximidamide?
N'-amino-2-[4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-6-sulfamoylbenzenecarboximidamide has a molecular weight of 411.49 g/mol, XLogP of 0.66, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-2-[4-[(pyrimidin-4-ylmethylamino)methyl]phenyl]-6-sulfamoylbenzenecarboximidamide is sourced from PubChem (CID 144893266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).