4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyrimidin-2-ylmethoxy)benzenecarboximidamide;hydrochloride

C22H22ClN7O — CID 155553751

IUPAC4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyrimidin-2-ylmethoxy)benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCc1ncccn1
InChIInChI=1S/C22H21N7O.ClH/c23-22(24)17-8-7-16(11-19(17)30-14-21-25-9-4-10-26-21)27-13-20-28-12-18(29-20)15-5-2-1-3-6-15;/h1-12,27H,13-14H2,(H3,23,24)(H,28,29);1H
InChIKeyLBRQVVXZHKKMHB-UHFFFAOYSA-N
MW435.92 g/mol
LogP3.76
Rot. Bonds8

About 4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyrimidin-2-ylmethoxy)benzenecarboximidamide;hydrochloride

4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyrimidin-2-ylmethoxy)benzenecarboximidamide;hydrochloride (PubChem CID 155553751) has the molecular formula C22H22ClN7O and a molecular weight of 435.92 g/mol. Its IUPAC name is 4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyrimidin-2-ylmethoxy)benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyrimidin-2-ylmethoxy)benzenecarboximidamide;hydrochloride
PubChem CID155553751
Molecular FormulaC22H22ClN7O
Molecular Weight435.92 g/mol
Exact Mass435.16
IUPAC Name4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyrimidin-2-ylmethoxy)benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCc1ncccn1
InChIInChI=1S/C22H21N7O.ClH/c23-22(24)17-8-7-16(11-19(17)30-14-21-25-9-4-10-26-21)27-13-20-28-12-18(29-20)15-5-2-1-3-6-15;/h1-12,27H,13-14H2,(H3,23,24)(H,28,29);1H
InChIKeyLBRQVVXZHKKMHB-UHFFFAOYSA-N
XLogP3.76
TPSA125.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 53.76
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'}

Analyze 4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyrimidin-2-ylmethoxy)benzenecarboximidamide;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 4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyrimidin-2-ylmethoxy)benzenecarboximidamide;hydrochloride?
The IUPAC name of 4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyrimidin-2-ylmethoxy)benzenecarboximidamide;hydrochloride (CID 155553751) is 4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyrimidin-2-ylmethoxy)benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyrimidin-2-ylmethoxy)benzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyrimidin-2-ylmethoxy)benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCc1ncccn1.
What is the InChIKey of 4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyrimidin-2-ylmethoxy)benzenecarboximidamide;hydrochloride?
The InChIKey is LBRQVVXZHKKMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O.ClH/c23-22(24)17-8-7-16(11-19(17)30-14-21-25-9-4-10-26-21)27-13-20-28-12-18(29-20)15-5-2-1-3-6-15;/h1-12,27H,13-14H2,(H3,23,24)(H,28,29);1H.
What are the key properties of 4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyrimidin-2-ylmethoxy)benzenecarboximidamide;hydrochloride?
4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyrimidin-2-ylmethoxy)benzenecarboximidamide;hydrochloride has a molecular weight of 435.92 g/mol, XLogP of 3.76, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyrimidin-2-ylmethoxy)benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 155553751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).