1-ethyl-3-[6-[1-[(3-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea

C29H28N6O3 — CID 54673236

IUPAC1-ethyl-3-[6-[1-[(3-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ccccn3)cc(-c3cc(C)n(Cc4cccc(OC)c4)c(=O)c3)cc2[nH]1
InChIInChI=1S/C29H28N6O3/c1-4-30-29(37)34-28-32-25-15-21(14-23(27(25)33-28)24-10-5-6-11-31-24)20-12-18(2)35(26(36)16-20)17-19-8-7-9-22(13-19)38-3/h5-16H,4,17H2,1-3H3,(H3,30,32,33,34,37)
InChIKeyUEEMGGBLUDVVBQ-UHFFFAOYSA-N
MW508.58 g/mol
LogP4.96
Rot. Bonds7

About 1-ethyl-3-[6-[1-[(3-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea

1-ethyl-3-[6-[1-[(3-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea (PubChem CID 54673236) has the molecular formula C29H28N6O3 and a molecular weight of 508.58 g/mol. Its IUPAC name is 1-ethyl-3-[6-[1-[(3-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-[1-[(3-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
PubChem CID54673236
Molecular FormulaC29H28N6O3
Molecular Weight508.58 g/mol
Exact Mass508.22
IUPAC Name1-ethyl-3-[6-[1-[(3-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ccccn3)cc(-c3cc(C)n(Cc4cccc(OC)c4)c(=O)c3)cc2[nH]1
InChIInChI=1S/C29H28N6O3/c1-4-30-29(37)34-28-32-25-15-21(14-23(27(25)33-28)24-10-5-6-11-31-24)20-12-18(2)35(26(36)16-20)17-19-8-7-9-22(13-19)38-3/h5-16H,4,17H2,1-3H3,(H3,30,32,33,34,37)
InChIKeyUEEMGGBLUDVVBQ-UHFFFAOYSA-N
XLogP4.96
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-[1-[(3-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-[1-[(3-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea (CID 54673236) is 1-ethyl-3-[6-[1-[(3-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-[1-[(3-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-[1-[(3-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-c3ccccn3)cc(-c3cc(C)n(Cc4cccc(OC)c4)c(=O)c3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[6-[1-[(3-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea?
The InChIKey is UEEMGGBLUDVVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O3/c1-4-30-29(37)34-28-32-25-15-21(14-23(27(25)33-28)24-10-5-6-11-31-24)20-12-18(2)35(26(36)16-20)17-19-8-7-9-22(13-19)38-3/h5-16H,4,17H2,1-3H3,(H3,30,32,33,34,37).
What are the key properties of 1-ethyl-3-[6-[1-[(3-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[6-[1-[(3-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea has a molecular weight of 508.58 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-[1-[(3-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 54673236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).