5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylic acid

C16H15N5O3 — CID 21366066

IUPAC5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylic acid
SMILESCCNC(=O)Nc1nc2ccc(-c3cncc(C(=O)O)c3)cc2[nH]1
InChIInChI=1S/C16H15N5O3/c1-2-18-16(24)21-15-19-12-4-3-9(6-13(12)20-15)10-5-11(14(22)23)8-17-7-10/h3-8H,2H2,1H3,(H,22,23)(H3,18,19,20,21,24)
InChIKeyGGEGMYKXLIDQBU-UHFFFAOYSA-N
MW325.33 g/mol
LogP2.46
Rot. Bonds4

About 5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylic acid

5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylic acid (PubChem CID 21366066) has the molecular formula C16H15N5O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is 5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylic acid
PubChem CID21366066
Molecular FormulaC16H15N5O3
Molecular Weight325.33 g/mol
Exact Mass325.12
IUPAC Name5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylic acid
SMILESCCNC(=O)Nc1nc2ccc(-c3cncc(C(=O)O)c3)cc2[nH]1
InChIInChI=1S/C16H15N5O3/c1-2-18-16(24)21-15-19-12-4-3-9(6-13(12)20-15)10-5-11(14(22)23)8-17-7-10/h3-8H,2H2,1H3,(H,22,23)(H3,18,19,20,21,24)
InChIKeyGGEGMYKXLIDQBU-UHFFFAOYSA-N
XLogP2.46
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylate
CID 21366074
1-[6-(2,6-dimethoxyphenyl)-1H-benzimidazol-2-yl]-3-ethylurea
CID 71655403
tert-butyl N-[[5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 59771117
1-ethyl-3-[6-[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea
CID 21365939
1-ethyl-3-[6-(3-hydroxy-4-oxopyran-2-yl)-1H-benzimidazol-2-yl]urea
CID 21365954
5-[3-(ethylcarbamoyl)phenyl]pyridine-3-carboxylic acid
CID 53224075
CID 89324885
CID 89324885
1-(4-cyano-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethylurea
CID 21366055
1-ethyl-3-(4-phenylmethoxy-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea
CID 21366049
CID 89325071
CID 89325071
2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylic acid
CID 13043986
N-[[3-(2-acetamido-3H-benzimidazol-5-yl)phenyl]methyl]benzamide
CID 175436695

Frequently Asked Questions

What is the IUPAC name of 5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylic acid (CID 21366066) is 5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylic acid is CCNC(=O)Nc1nc2ccc(-c3cncc(C(=O)O)c3)cc2[nH]1.
What is the InChIKey of 5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylic acid?
The InChIKey is GGEGMYKXLIDQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3/c1-2-18-16(24)21-15-19-12-4-3-9(6-13(12)20-15)10-5-11(14(22)23)8-17-7-10/h3-8H,2H2,1H3,(H,22,23)(H3,18,19,20,21,24).
What are the key properties of 5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylic acid?
5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylic acid has a molecular weight of 325.33 g/mol, XLogP of 2.46, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 21366066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).