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

C30H30N6O3 — CID 54673238

IUPAC1-ethyl-3-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ccccn3)cc(-c3cc(C)n(C(C)c4cccc(OC)c4)c(=O)c3)cc2[nH]1
InChIInChI=1S/C30H30N6O3/c1-5-31-30(38)35-29-33-26-16-22(15-24(28(26)34-29)25-11-6-7-12-32-25)21-13-18(2)36(27(37)17-21)19(3)20-9-8-10-23(14-20)39-4/h6-17,19H,5H2,1-4H3,(H3,31,33,34,35,38)
InChIKeyYZZRKVYUZFFFGQ-UHFFFAOYSA-N
MW522.61 g/mol
LogP5.52
Rot. Bonds7

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

1-ethyl-3-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea (PubChem CID 54673238) has the molecular formula C30H30N6O3 and a molecular weight of 522.61 g/mol. Its IUPAC name is 1-ethyl-3-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
PubChem CID54673238
Molecular FormulaC30H30N6O3
Molecular Weight522.61 g/mol
Exact Mass522.24
IUPAC Name1-ethyl-3-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ccccn3)cc(-c3cc(C)n(C(C)c4cccc(OC)c4)c(=O)c3)cc2[nH]1
InChIInChI=1S/C30H30N6O3/c1-5-31-30(38)35-29-33-26-16-22(15-24(28(26)34-29)25-11-6-7-12-32-25)21-13-18(2)36(27(37)17-21)19(3)20-9-8-10-23(14-20)39-4/h6-17,19H,5H2,1-4H3,(H3,31,33,34,35,38)
InChIKeyYZZRKVYUZFFFGQ-UHFFFAOYSA-N
XLogP5.52
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 55.52
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-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea (CID 54673238) is 1-ethyl-3-[6-[1-[1-(3-methoxyphenyl)ethyl]-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-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-c3ccccn3)cc(-c3cc(C)n(C(C)c4cccc(OC)c4)c(=O)c3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea?
The InChIKey is YZZRKVYUZFFFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3/c1-5-31-30(38)35-29-33-26-16-22(15-24(28(26)34-29)25-11-6-7-12-32-25)21-13-18(2)36(27(37)17-21)19(3)20-9-8-10-23(14-20)39-4/h6-17,19H,5H2,1-4H3,(H3,31,33,34,35,38).
What are the key properties of 1-ethyl-3-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea has a molecular weight of 522.61 g/mol, XLogP of 5.52, 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-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 54673238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).