3-(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)-1-ethyl-1-(pyridin-4-ylmethyl)urea

C21H27N5O2 — CID 72897968

IUPAC3-(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)-1-ethyl-1-(pyridin-4-ylmethyl)urea
SMILESCCN(Cc1ccncc1)C(=O)Nc1cc2c(cc1C)n(CC)c(=O)n2CC
InChIInChI=1S/C21H27N5O2/c1-5-24(14-16-8-10-22-11-9-16)20(27)23-17-13-19-18(12-15(17)4)25(6-2)21(28)26(19)7-3/h8-13H,5-7,14H2,1-4H3,(H,23,27)
InChIKeyPNWFYAWLYORDJH-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.60
Rot. Bonds6

About 3-(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)-1-ethyl-1-(pyridin-4-ylmethyl)urea

3-(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)-1-ethyl-1-(pyridin-4-ylmethyl)urea (PubChem CID 72897968) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)-1-ethyl-1-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name3-(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)-1-ethyl-1-(pyridin-4-ylmethyl)urea
PubChem CID72897968
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name3-(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)-1-ethyl-1-(pyridin-4-ylmethyl)urea
SMILESCCN(Cc1ccncc1)C(=O)Nc1cc2c(cc1C)n(CC)c(=O)n2CC
InChIInChI=1S/C21H27N5O2/c1-5-24(14-16-8-10-22-11-9-16)20(27)23-17-13-19-18(12-15(17)4)25(6-2)21(28)26(19)7-3/h8-13H,5-7,14H2,1-4H3,(H,23,27)
InChIKeyPNWFYAWLYORDJH-UHFFFAOYSA-N
XLogP3.60
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)-1-ethyl-1-(pyridin-4-ylmethyl)urea?
The IUPAC name of 3-(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)-1-ethyl-1-(pyridin-4-ylmethyl)urea (CID 72897968) is 3-(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)-1-ethyl-1-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 3-(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)-1-ethyl-1-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 3-(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)-1-ethyl-1-(pyridin-4-ylmethyl)urea is CCN(Cc1ccncc1)C(=O)Nc1cc2c(cc1C)n(CC)c(=O)n2CC.
What is the InChIKey of 3-(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)-1-ethyl-1-(pyridin-4-ylmethyl)urea?
The InChIKey is PNWFYAWLYORDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-5-24(14-16-8-10-22-11-9-16)20(27)23-17-13-19-18(12-15(17)4)25(6-2)21(28)26(19)7-3/h8-13H,5-7,14H2,1-4H3,(H,23,27).
What are the key properties of 3-(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)-1-ethyl-1-(pyridin-4-ylmethyl)urea?
3-(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)-1-ethyl-1-(pyridin-4-ylmethyl)urea has a molecular weight of 381.48 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)-1-ethyl-1-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 72897968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).