1-ethyl-3-[6-(1λ3-iodacyclohexa-1,3,5-trien-3-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea

C20H18IN5O — CID 163506723

IUPAC1-ethyl-3-[6-(1λ3-iodacyclohexa-1,3,5-trien-3-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ccccn3)cc(C3=CC=CI=C3)cc2[nH]1
InChIInChI=1S/C20H18IN5O/c1-2-22-20(27)26-19-24-17-11-14(13-6-5-8-21-12-13)10-15(18(17)25-19)16-7-3-4-9-23-16/h3-12H,2H2,1H3,(H3,22,24,25,26,27)
InChIKeyRJNZDJGBTOFIKJ-UHFFFAOYSA-N
MW471.30 g/mol
LogP4.45
Rot. Bonds4

About 1-ethyl-3-[6-(1λ3-iodacyclohexa-1,3,5-trien-3-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea

1-ethyl-3-[6-(1λ3-iodacyclohexa-1,3,5-trien-3-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea (PubChem CID 163506723) has the molecular formula C20H18IN5O and a molecular weight of 471.30 g/mol. Its IUPAC name is 1-ethyl-3-[6-(1λ3-iodacyclohexa-1,3,5-trien-3-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-(1λ3-iodacyclohexa-1,3,5-trien-3-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
PubChem CID163506723
Molecular FormulaC20H18IN5O
Molecular Weight471.30 g/mol
Exact Mass471.06
IUPAC Name1-ethyl-3-[6-(1λ3-iodacyclohexa-1,3,5-trien-3-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ccccn3)cc(C3=CC=CI=C3)cc2[nH]1
InChIInChI=1S/C20H18IN5O/c1-2-22-20(27)26-19-24-17-11-14(13-6-5-8-21-12-13)10-15(18(17)25-19)16-7-3-4-9-23-16/h3-12H,2H2,1H3,(H3,22,24,25,26,27)
InChIKeyRJNZDJGBTOFIKJ-UHFFFAOYSA-N
XLogP4.45
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.30
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
CID 88562201
1-ethyl-3-[6-[1-[(4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
CID 71232460
1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea
CID 16718075
1-ethyl-3-(4-imidazo[1,2-a]pyridin-2-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea
CID 71232480
CID 89325071
CID 89325071
1-ethyl-3-[6-(5-fluoro-3-pyridinyl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea
CID 11494578
1-[6-(2-amino-1,3-thiazol-5-yl)-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea
CID 11696920
ethyl N-[6-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
CID 158002908
ethyl N-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate
CID 88883631
1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-(5-methyl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea
CID 67764910
1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-hydroxypyridin-1-ium-3-yl)-1H-benzimidazol-2-yl]urea
CID 147927660
1-ethyl-3-[4-[3-(2-methoxyethoxy)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea
CID 44601215

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-(1λ3-iodacyclohexa-1,3,5-trien-3-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-(1λ3-iodacyclohexa-1,3,5-trien-3-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea (CID 163506723) is 1-ethyl-3-[6-(1λ3-iodacyclohexa-1,3,5-trien-3-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-(1λ3-iodacyclohexa-1,3,5-trien-3-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-(1λ3-iodacyclohexa-1,3,5-trien-3-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-c3ccccn3)cc(C3=CC=CI=C3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[6-(1λ3-iodacyclohexa-1,3,5-trien-3-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea?
The InChIKey is RJNZDJGBTOFIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18IN5O/c1-2-22-20(27)26-19-24-17-11-14(13-6-5-8-21-12-13)10-15(18(17)25-19)16-7-3-4-9-23-16/h3-12H,2H2,1H3,(H3,22,24,25,26,27).
What are the key properties of 1-ethyl-3-[6-(1λ3-iodacyclohexa-1,3,5-trien-3-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[6-(1λ3-iodacyclohexa-1,3,5-trien-3-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea has a molecular weight of 471.30 g/mol, XLogP of 4.45, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-(1λ3-iodacyclohexa-1,3,5-trien-3-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 163506723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).