4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine;hydrochloride

C17H19ClN6 — CID 164713900

IUPAC4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine;hydrochloride
SMILESCl.Nc1ccc(-c2nc3ccc(C4=NCCCN4)cc3[nH]2)cc1N
InChIInChI=1S/C17H18N6.ClH/c18-12-4-2-10(8-13(12)19)17-22-14-5-3-11(9-15(14)23-17)16-20-6-1-7-21-16;/h2-5,8-9H,1,6-7,18-19H2,(H,20,21)(H,22,23);1H
InChIKeyOAESSZCRWFGUDX-UHFFFAOYSA-N
MW342.83 g/mol
LogP2.56
Rot. Bonds2

About 4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine;hydrochloride

4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine;hydrochloride (PubChem CID 164713900) has the molecular formula C17H19ClN6 and a molecular weight of 342.83 g/mol. Its IUPAC name is 4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine;hydrochloride.

Molecular Properties

Compound Name4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine;hydrochloride
PubChem CID164713900
Molecular FormulaC17H19ClN6
Molecular Weight342.83 g/mol
Exact Mass342.14
IUPAC Name4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine;hydrochloride
SMILESCl.Nc1ccc(-c2nc3ccc(C4=NCCCN4)cc3[nH]2)cc1N
InChIInChI=1S/C17H18N6.ClH/c18-12-4-2-10(8-13(12)19)17-22-14-5-3-11(9-15(14)23-17)16-20-6-1-7-21-16;/h2-5,8-9H,1,6-7,18-19H2,(H,20,21)(H,22,23);1H
InChIKeyOAESSZCRWFGUDX-UHFFFAOYSA-N
XLogP2.56
TPSA105.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-nitroso-4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]aniline
CID 167006725
3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzoic acid
CID 4915600
2,6-bis[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-1H-indol-3-amine;hydrochloride
CID 54599643
6-(4,5-dihydro-1H-imidazol-2-yl)-2-[2-(4,5-dihydro-1H-imidazol-2-yl)-1H-indol-6-yl]-1H-benzimidazole;hydrochloride
CID 54607896
4-[6-(1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine
CID 59071986
4-chloro-3-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]chromen-2-one;hydrochloride
CID 171348051
4-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3H-indol-2-yl]benzene-1,2-diamine
CID 165025013
3-[6-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline
CID 4644404
6-(4,5-dihydro-1H-imidazol-2-yl)-2-[[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-difluoromethyl]-1H-benzimidazole
CID 54187477
phosphanyl 2-(3,4-diaminophenyl)-3H-benzimidazole-5-carboxylate
CID 163541458
2-[4-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]phenyl]-3H-benzimidazol-5-amine
CID 3091495
2-(1,4,5,6-tetrahydropyrimidin-2-yl)-6-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-benzofuran-2-yl]-1H-indole
CID 89496041

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine;hydrochloride?
The IUPAC name of 4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine;hydrochloride (CID 164713900) is 4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine;hydrochloride.
What is the SMILES notation for 4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine;hydrochloride?
The canonical SMILES for 4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine;hydrochloride is Cl.Nc1ccc(-c2nc3ccc(C4=NCCCN4)cc3[nH]2)cc1N.
What is the InChIKey of 4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine;hydrochloride?
The InChIKey is OAESSZCRWFGUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6.ClH/c18-12-4-2-10(8-13(12)19)17-22-14-5-3-11(9-15(14)23-17)16-20-6-1-7-21-16;/h2-5,8-9H,1,6-7,18-19H2,(H,20,21)(H,22,23);1H.
What are the key properties of 4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine;hydrochloride?
4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine;hydrochloride has a molecular weight of 342.83 g/mol, XLogP of 2.56, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine;hydrochloride is sourced from PubChem (CID 164713900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).