2-[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-(hydroxymethyl)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

C21H26N4O4 — CID 24800669

IUPAC2-[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-(hydroxymethyl)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
SMILESCc1ccc(O)c(Cn2c(NCC3COC(C)(C)O3)nc3ccc(CO)cc32)n1
InChIInChI=1S/C21H26N4O4/c1-13-4-7-19(27)17(23-13)10-25-18-8-14(11-26)5-6-16(18)24-20(25)22-9-15-12-28-21(2,3)29-15/h4-8,15,26-27H,9-12H2,1-3H3,(H,22,24)
InChIKeyUFRWEZQEBNIMHD-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.55
Rot. Bonds6

About 2-[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-(hydroxymethyl)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

2-[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-(hydroxymethyl)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (PubChem CID 24800669) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-(hydroxymethyl)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.

Molecular Properties

Compound Name2-[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-(hydroxymethyl)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
PubChem CID24800669
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name2-[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-(hydroxymethyl)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
SMILESCc1ccc(O)c(Cn2c(NCC3COC(C)(C)O3)nc3ccc(CO)cc32)n1
InChIInChI=1S/C21H26N4O4/c1-13-4-7-19(27)17(23-13)10-25-18-8-14(11-26)5-6-16(18)24-20(25)22-9-15-12-28-21(2,3)29-15/h4-8,15,26-27H,9-12H2,1-3H3,(H,22,24)
InChIKeyUFRWEZQEBNIMHD-UHFFFAOYSA-N
XLogP2.55
TPSA101.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-(hydroxymethyl)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The IUPAC name of 2-[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-(hydroxymethyl)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (CID 24800669) is 2-[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-(hydroxymethyl)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.
What is the SMILES notation for 2-[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-(hydroxymethyl)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The canonical SMILES for 2-[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-(hydroxymethyl)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is Cc1ccc(O)c(Cn2c(NCC3COC(C)(C)O3)nc3ccc(CO)cc32)n1.
What is the InChIKey of 2-[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-(hydroxymethyl)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The InChIKey is UFRWEZQEBNIMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-13-4-7-19(27)17(23-13)10-25-18-8-14(11-26)5-6-16(18)24-20(25)22-9-15-12-28-21(2,3)29-15/h4-8,15,26-27H,9-12H2,1-3H3,(H,22,24).
What are the key properties of 2-[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-(hydroxymethyl)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
2-[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-(hydroxymethyl)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol has a molecular weight of 398.46 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-(hydroxymethyl)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is sourced from PubChem (CID 24800669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).