3-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-1,1-dimethylurea

C27H30N4O2 — CID 67880622

IUPAC3-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-1,1-dimethylurea
SMILESCCCCc1cc(C)c(CNC(=O)N(C)C)c(=O)n1-c1ccccc1-c1ccccc1C#N
InChIInChI=1S/C27H30N4O2/c1-5-6-12-21-16-19(2)24(18-29-27(33)30(3)4)26(32)31(21)25-15-10-9-14-23(25)22-13-8-7-11-20(22)17-28/h7-11,13-16H,5-6,12,18H2,1-4H3,(H,29,33)
InChIKeyLVQDEQCEZSZQFL-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.80
Rot. Bonds7

About 3-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-1,1-dimethylurea

3-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-1,1-dimethylurea (PubChem CID 67880622) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 3-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-1,1-dimethylurea
PubChem CID67880622
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name3-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-1,1-dimethylurea
SMILESCCCCc1cc(C)c(CNC(=O)N(C)C)c(=O)n1-c1ccccc1-c1ccccc1C#N
InChIInChI=1S/C27H30N4O2/c1-5-6-12-21-16-19(2)24(18-29-27(33)30(3)4)26(32)31(21)25-15-10-9-14-23(25)22-13-8-7-11-20(22)17-28/h7-11,13-16H,5-6,12,18H2,1-4H3,(H,29,33)
InChIKeyLVQDEQCEZSZQFL-UHFFFAOYSA-N
XLogP4.80
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-1,1-dimethylurea with MolForge

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Related Compounds

N-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-N-methylacetamide
CID 67880624
6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 67880667
2-[2-(3-amino-6-butyl-4-methyl-2-oxo-1-pyridinyl)phenyl]benzonitrile
CID 67880621
2-[2-[3-(benzylamino)-6-butyl-4-methyl-2-oxo-1-pyridinyl]phenyl]benzonitrile
CID 67880663
6-butyl-4-methyl-2-oxo-1-[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyridine-3-carbonitrile
CID 67880660
6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-N,N-dimethyl-2-oxopyridine-3-carboxamide
CID 19012366
1-butyl-3-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]-1-methylurea
CID 67828196
N-[[6-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]-2-oxo-3-pyridinyl]methyl]butanamide
CID 19012299
2-[2-[(2-butyl-4-hydroxy-6-oxo-1-pyridinyl)methyl]phenyl]benzonitrile
CID 67870902
2-[4-[[1-(1,3-benzodioxol-5-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460592
2-[4-[[6-butyl-3-(hydroxymethyl)-2-oxo-1-pyridinyl]methyl]phenyl]benzonitrile
CID 19012411
2-[6-[(4-butyl-2-methyl-6-oxo-1-pyrimidin-2-ylpyrimidin-5-yl)methyl]-3-pyridinyl]benzonitrile
CID 67979511

Frequently Asked Questions

What is the IUPAC name of 3-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-1,1-dimethylurea (CID 67880622) is 3-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-1,1-dimethylurea is CCCCc1cc(C)c(CNC(=O)N(C)C)c(=O)n1-c1ccccc1-c1ccccc1C#N.
What is the InChIKey of 3-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-1,1-dimethylurea?
The InChIKey is LVQDEQCEZSZQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-5-6-12-21-16-19(2)24(18-29-27(33)30(3)4)26(32)31(21)25-15-10-9-14-23(25)22-13-8-7-11-20(22)17-28/h7-11,13-16H,5-6,12,18H2,1-4H3,(H,29,33).
What are the key properties of 3-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-1,1-dimethylurea?
3-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-1,1-dimethylurea has a molecular weight of 442.56 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-butyl-1-[2-(2-cyanophenyl)phenyl]-4-methyl-2-oxo-3-pyridinyl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 67880622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).