methyl 2-amino-6-pyridin-4-yl-1H-benzimidazole-4-carboxylate

C14H12N4O2 — CID 66940503

IUPACmethyl 2-amino-6-pyridin-4-yl-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccncc2)cc2[nH]c(N)nc12
InChIInChI=1S/C14H12N4O2/c1-20-13(19)10-6-9(8-2-4-16-5-3-8)7-11-12(10)18-14(15)17-11/h2-7H,1H3,(H3,15,17,18)
InChIKeyVQZHWZAVQIKPKX-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.99
Rot. Bonds2

About methyl 2-amino-6-pyridin-4-yl-1H-benzimidazole-4-carboxylate

methyl 2-amino-6-pyridin-4-yl-1H-benzimidazole-4-carboxylate (PubChem CID 66940503) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is methyl 2-amino-6-pyridin-4-yl-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-6-pyridin-4-yl-1H-benzimidazole-4-carboxylate
PubChem CID66940503
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Namemethyl 2-amino-6-pyridin-4-yl-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccncc2)cc2[nH]c(N)nc12
InChIInChI=1S/C14H12N4O2/c1-20-13(19)10-6-9(8-2-4-16-5-3-8)7-11-12(10)18-14(15)17-11/h2-7H,1H3,(H3,15,17,18)
InChIKeyVQZHWZAVQIKPKX-UHFFFAOYSA-N
XLogP1.99
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-pyridin-4-yl-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-amino-6-pyridin-4-yl-1H-benzimidazole-4-carboxylate (CID 66940503) is methyl 2-amino-6-pyridin-4-yl-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-amino-6-pyridin-4-yl-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-amino-6-pyridin-4-yl-1H-benzimidazole-4-carboxylate is COC(=O)c1cc(-c2ccncc2)cc2[nH]c(N)nc12.
What is the InChIKey of methyl 2-amino-6-pyridin-4-yl-1H-benzimidazole-4-carboxylate?
The InChIKey is VQZHWZAVQIKPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-20-13(19)10-6-9(8-2-4-16-5-3-8)7-11-12(10)18-14(15)17-11/h2-7H,1H3,(H3,15,17,18).
What are the key properties of methyl 2-amino-6-pyridin-4-yl-1H-benzimidazole-4-carboxylate?
methyl 2-amino-6-pyridin-4-yl-1H-benzimidazole-4-carboxylate has a molecular weight of 268.28 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-pyridin-4-yl-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 66940503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).