4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2-hydroxy-4-methylphenyl)-5-imino-2H-pyrrol-3-ol

C20H20N4O2 — CID 136723909

IUPAC4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2-hydroxy-4-methylphenyl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3cc(C)c(C)cc3[nH]2)=C(O)CN1c1ccc(C)cc1O
InChIInChI=1S/C20H20N4O2/c1-10-4-5-15(16(25)6-10)24-9-17(26)18(19(24)21)20-22-13-7-11(2)12(3)8-14(13)23-20/h4-8,21,25-26H,9H2,1-3H3,(H,22,23)/b21-19-
InChIKeySMNSVNSMDXSYFS-VZCXRCSSSA-N
MW348.41 g/mol
LogP3.96
Rot. Bonds2

About 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2-hydroxy-4-methylphenyl)-5-imino-2H-pyrrol-3-ol

4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2-hydroxy-4-methylphenyl)-5-imino-2H-pyrrol-3-ol (PubChem CID 136723909) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2-hydroxy-4-methylphenyl)-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2-hydroxy-4-methylphenyl)-5-imino-2H-pyrrol-3-ol
PubChem CID136723909
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2-hydroxy-4-methylphenyl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3cc(C)c(C)cc3[nH]2)=C(O)CN1c1ccc(C)cc1O
InChIInChI=1S/C20H20N4O2/c1-10-4-5-15(16(25)6-10)24-9-17(26)18(19(24)21)20-22-13-7-11(2)12(3)8-14(13)23-20/h4-8,21,25-26H,9H2,1-3H3,(H,22,23)/b21-19-
InChIKeySMNSVNSMDXSYFS-VZCXRCSSSA-N
XLogP3.96
TPSA96.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2,5-dimethylphenyl)-5-imino-2H-pyrrol-3-ol
CID 136723921
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 136723911
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(2-methoxy-5-methylphenyl)-2H-pyrrol-3-ol
CID 136723945
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(3-methylphenyl)-2H-pyrrol-3-ol
CID 136723891
1-(2-hydroxy-4-methylphenyl)-5-imino-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrrol-3-ol
CID 136724816
1-(3,4-dimethylphenyl)-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 135773875
1-[4-(dimethylamino)phenyl]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol
CID 136723844
4-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide
CID 136723927
1-[4-(diethylamino)phenyl]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol
CID 136723843
1-(3,5-dichlorophenyl)-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 135773876
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-imino-1-(4-phenylmethoxyphenyl)-2H-pyrrol-3-ol
CID 136723881
5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol
CID 136724080

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2-hydroxy-4-methylphenyl)-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2-hydroxy-4-methylphenyl)-5-imino-2H-pyrrol-3-ol (CID 136723909) is 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2-hydroxy-4-methylphenyl)-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2-hydroxy-4-methylphenyl)-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2-hydroxy-4-methylphenyl)-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3cc(C)c(C)cc3[nH]2)=C(O)CN1c1ccc(C)cc1O.
What is the InChIKey of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2-hydroxy-4-methylphenyl)-5-imino-2H-pyrrol-3-ol?
The InChIKey is SMNSVNSMDXSYFS-VZCXRCSSSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-10-4-5-15(16(25)6-10)24-9-17(26)18(19(24)21)20-22-13-7-11(2)12(3)8-14(13)23-20/h4-8,21,25-26H,9H2,1-3H3,(H,22,23)/b21-19-.
What are the key properties of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2-hydroxy-4-methylphenyl)-5-imino-2H-pyrrol-3-ol?
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2-hydroxy-4-methylphenyl)-5-imino-2H-pyrrol-3-ol has a molecular weight of 348.41 g/mol, XLogP of 3.96, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-1-(2-hydroxy-4-methylphenyl)-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 136723909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).