methyl 2-(2-amino-3-pyridinyl)-1-butylbenzimidazole-5-carboxylate

C18H20N4O2 — CID 102441051

IUPACmethyl 2-(2-amino-3-pyridinyl)-1-butylbenzimidazole-5-carboxylate
SMILESCCCCn1c(-c2cccnc2N)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C18H20N4O2/c1-3-4-10-22-15-8-7-12(18(23)24-2)11-14(15)21-17(22)13-6-5-9-20-16(13)19/h5-9,11H,3-4,10H2,1-2H3,(H2,19,20)
InChIKeyCFVKJMAKBMTPCU-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.27
Rot. Bonds5

About methyl 2-(2-amino-3-pyridinyl)-1-butylbenzimidazole-5-carboxylate

methyl 2-(2-amino-3-pyridinyl)-1-butylbenzimidazole-5-carboxylate (PubChem CID 102441051) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is methyl 2-(2-amino-3-pyridinyl)-1-butylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-amino-3-pyridinyl)-1-butylbenzimidazole-5-carboxylate
PubChem CID102441051
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Namemethyl 2-(2-amino-3-pyridinyl)-1-butylbenzimidazole-5-carboxylate
SMILESCCCCn1c(-c2cccnc2N)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C18H20N4O2/c1-3-4-10-22-15-8-7-12(18(23)24-2)11-14(15)21-17(22)13-6-5-9-20-16(13)19/h5-9,11H,3-4,10H2,1-2H3,(H2,19,20)
InChIKeyCFVKJMAKBMTPCU-UHFFFAOYSA-N
XLogP3.27
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-butyl-2-[2-(butylamino)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 58217272
methyl 2-amino-1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]benzimidazole-5-carboxylate;dihydrobromide
CID 140862551
methyl 2-[2-chloro-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate
CID 71600787
methyl 2-(3-amino-2-chlorophenyl)-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate
CID 71601280
methyl 1-butyl-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-oxo-1H-benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 58217289
methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate
CID 58217200
methyl 4-[2-(2-amino-3-pyridinyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]benzoate
CID 171494970
2-amino-1-butylbenzimidazole-5-carboxylic acid
CID 91671806
methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate
CID 51348928
methyl 3-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate
CID 122212672
methyl 1,2-diethylbenzimidazole-5-carboxylate
CID 167201887
methyl 1-(3-methoxypropyl)-2-(6-phenylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate
CID 102293330

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-3-pyridinyl)-1-butylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(2-amino-3-pyridinyl)-1-butylbenzimidazole-5-carboxylate (CID 102441051) is methyl 2-(2-amino-3-pyridinyl)-1-butylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(2-amino-3-pyridinyl)-1-butylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(2-amino-3-pyridinyl)-1-butylbenzimidazole-5-carboxylate is CCCCn1c(-c2cccnc2N)nc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-(2-amino-3-pyridinyl)-1-butylbenzimidazole-5-carboxylate?
The InChIKey is CFVKJMAKBMTPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-3-4-10-22-15-8-7-12(18(23)24-2)11-14(15)21-17(22)13-6-5-9-20-16(13)19/h5-9,11H,3-4,10H2,1-2H3,(H2,19,20).
What are the key properties of methyl 2-(2-amino-3-pyridinyl)-1-butylbenzimidazole-5-carboxylate?
methyl 2-(2-amino-3-pyridinyl)-1-butylbenzimidazole-5-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-3-pyridinyl)-1-butylbenzimidazole-5-carboxylate is sourced from PubChem (CID 102441051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).