1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea

C21H23N7O3 — CID 11154388

IUPAC1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccn(CCOC)c(=O)c3)cc2[nH]1
InChIInChI=1S/C21H23N7O3/c1-3-22-21(30)26-20-24-16-11-15(12-17(19(16)25-20)28-7-4-6-23-28)14-5-8-27(9-10-31-2)18(29)13-14/h4-8,11-13H,3,9-10H2,1-2H3,(H3,22,24,25,26,30)
InChIKeySBZHFCQKIBYUOK-UHFFFAOYSA-N
MW421.46 g/mol
LogP2.37
Rot. Bonds7

About 1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea

1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea (PubChem CID 11154388) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
PubChem CID11154388
Molecular FormulaC21H23N7O3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccn(CCOC)c(=O)c3)cc2[nH]1
InChIInChI=1S/C21H23N7O3/c1-3-22-21(30)26-20-24-16-11-15(12-17(19(16)25-20)28-7-4-6-23-28)14-5-8-27(9-10-31-2)18(29)13-14/h4-8,11-13H,3,9-10H2,1-2H3,(H3,22,24,25,26,30)
InChIKeySBZHFCQKIBYUOK-UHFFFAOYSA-N
XLogP2.37
TPSA118.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea (CID 11154388) is 1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccn(CCOC)c(=O)c3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The InChIKey is SBZHFCQKIBYUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3/c1-3-22-21(30)26-20-24-16-11-15(12-17(19(16)25-20)28-7-4-6-23-28)14-5-8-27(9-10-31-2)18(29)13-14/h4-8,11-13H,3,9-10H2,1-2H3,(H3,22,24,25,26,30).
What are the key properties of 1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea has a molecular weight of 421.46 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 11154388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).