2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethylcarbamic acid

C19H19N7O3 — CID 135681637

IUPAC2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethylcarbamic acid
SMILESCc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCCNC(=O)O)cc[nH]c3=O)nc12
InChIInChI=1S/C19H19N7O3/c1-11-8-12(26-7-6-20-10-26)9-14-16(11)25-17(24-14)15-13(2-3-22-18(15)27)21-4-5-23-19(28)29/h2-3,6-10,23H,4-5H2,1H3,(H,24,25)(H,28,29)(H2,21,22,27)
InChIKeyIFDSZSGXVKFEQU-UHFFFAOYSA-N
MW393.41 g/mol
LogP2.09
Rot. Bonds6

About 2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethylcarbamic acid

2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethylcarbamic acid (PubChem CID 135681637) has the molecular formula C19H19N7O3 and a molecular weight of 393.41 g/mol. Its IUPAC name is 2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethylcarbamic acid.

Molecular Properties

Compound Name2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethylcarbamic acid
PubChem CID135681637
Molecular FormulaC19H19N7O3
Molecular Weight393.41 g/mol
Exact Mass393.15
IUPAC Name2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethylcarbamic acid
SMILESCc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCCNC(=O)O)cc[nH]c3=O)nc12
InChIInChI=1S/C19H19N7O3/c1-11-8-12(26-7-6-20-10-26)9-14-16(11)25-17(24-14)15-13(2-3-22-18(15)27)21-4-5-23-19(28)29/h2-3,6-10,23H,4-5H2,1H3,(H,24,25)(H,28,29)(H2,21,22,27)
InChIKeyIFDSZSGXVKFEQU-UHFFFAOYSA-N
XLogP2.09
TPSA140.72 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(1H-Imidazol-1-YL)-7-methyl-1H-benzimidazol-2-YL]-4-[(pyridin-2-ylmethyl)amino]pyridin-2(1H)-one
CID 135530418
1-(6-(4-(Cyclopropylcarbamoyl)-1H-imidazol-1-yl)-4-(pyridin-2-yl)-1H-benzo[d]imidazol-2-yl)-3-ethylurea
CID 24971306
4-Amino-3-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,7-naphthyridin-2(1H)-one
CID 12988793
(S)-1-ethyl-3-(1-(2-(1-phenylethylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-5-yl)imidazolidin-2-one
CID 18342784
2-[(1,7-Dibenzylimidazo[4,5-f]benzimidazole-4-carbonyl)amino]acetic acid
CID 44472803
4-Amino-6-(benzylamino)-3-(6-(4-methylpiperazin-1-yl)-1Hbenzo[d]imidazol-2-yl)quinolin-2(1H)-one
CID 135926116
N-(2-(4-Amino-2-oxo-1,2-dihydroquinolin-3-yl)-1H-benzo[d]imidazol-6-yl)-2-(dimethylamino)-N-methylacetamide
CID 135926104
4-Amino-7-(methylamino)-3-[6-(4-methylpiperazinyl)benzimidazol-2-yl]hydroquinolin-2-one
CID 25194865
N-[2-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)ethyl]acetamide
CID 58395158
2-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]propanamide
CID 58395280
methyl N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamate
CID 60166491
N-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]acetamide
CID 60170773

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethylcarbamic acid?
The IUPAC name of 2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethylcarbamic acid (CID 135681637) is 2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethylcarbamic acid.
What is the SMILES notation for 2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethylcarbamic acid?
The canonical SMILES for 2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethylcarbamic acid is Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCCNC(=O)O)cc[nH]c3=O)nc12.
What is the InChIKey of 2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethylcarbamic acid?
The InChIKey is IFDSZSGXVKFEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O3/c1-11-8-12(26-7-6-20-10-26)9-14-16(11)25-17(24-14)15-13(2-3-22-18(15)27)21-4-5-23-19(28)29/h2-3,6-10,23H,4-5H2,1H3,(H,24,25)(H,28,29)(H2,21,22,27).
What are the key properties of 2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethylcarbamic acid?
2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethylcarbamic acid has a molecular weight of 393.41 g/mol, XLogP of 2.09, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethylcarbamic acid is sourced from PubChem (CID 135681637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).