4-(bromomethyl)-6-methyl-1-(3-methylphenyl)pyridin-2-one;4-[[5-(4-isocyanophenoxy)imidazol-1-yl]methyl]-5-methyl-1-(3-methylphenyl)pyridin-2-one

C38H34BrN5O3 — CID 54144910

IUPAC4-(bromomethyl)-6-methyl-1-(3-methylphenyl)pyridin-2-one;4-[[5-(4-isocyanophenoxy)imidazol-1-yl]methyl]-5-methyl-1-(3-methylphenyl)pyridin-2-one
SMILESCc1cccc(-n2c(C)cc(CBr)cc2=O)c1.[C-]#[N+]c1ccc(Oc2cncn2Cc2cc(=O)n(-c3cccc(C)c3)cc2C)cc1
InChIInChI=1S/C24H20N4O2.C14H14BrNO/c1-17-5-4-6-21(11-17)28-14-18(2)19(12-23(28)29)15-27-16-26-13-24(27)30-22-9-7-20(25-3)8-10-22;1-10-4-3-5-13(6-10)16-11(2)7-12(9-15)8-14(16)17/h4-14,16H,15H2,1-2H3;3-8H,9H2,1-2H3
InChIKeyODRGEJZKBHHDSD-UHFFFAOYSA-N
MW688.63 g/mol
LogP8.39
Rot. Bonds7

About 4-(bromomethyl)-6-methyl-1-(3-methylphenyl)pyridin-2-one;4-[[5-(4-isocyanophenoxy)imidazol-1-yl]methyl]-5-methyl-1-(3-methylphenyl)pyridin-2-one

4-(bromomethyl)-6-methyl-1-(3-methylphenyl)pyridin-2-one;4-[[5-(4-isocyanophenoxy)imidazol-1-yl]methyl]-5-methyl-1-(3-methylphenyl)pyridin-2-one (PubChem CID 54144910) has the molecular formula C38H34BrN5O3 and a molecular weight of 688.63 g/mol. Its IUPAC name is 4-(bromomethyl)-6-methyl-1-(3-methylphenyl)pyridin-2-one;4-[[5-(4-isocyanophenoxy)imidazol-1-yl]methyl]-5-methyl-1-(3-methylphenyl)pyridin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-6-methyl-1-(3-methylphenyl)pyridin-2-one;4-[[5-(4-isocyanophenoxy)imidazol-1-yl]methyl]-5-methyl-1-(3-methylphenyl)pyridin-2-one
PubChem CID54144910
Molecular FormulaC38H34BrN5O3
Molecular Weight688.63 g/mol
Exact Mass687.18
IUPAC Name4-(bromomethyl)-6-methyl-1-(3-methylphenyl)pyridin-2-one;4-[[5-(4-isocyanophenoxy)imidazol-1-yl]methyl]-5-methyl-1-(3-methylphenyl)pyridin-2-one
SMILESCc1cccc(-n2c(C)cc(CBr)cc2=O)c1.[C-]#[N+]c1ccc(Oc2cncn2Cc2cc(=O)n(-c3cccc(C)c3)cc2C)cc1
InChIInChI=1S/C24H20N4O2.C14H14BrNO/c1-17-5-4-6-21(11-17)28-14-18(2)19(12-23(28)29)15-27-16-26-13-24(27)30-22-9-7-20(25-3)8-10-22;1-10-4-3-5-13(6-10)16-11(2)7-12(9-15)8-14(16)17/h4-14,16H,15H2,1-2H3;3-8H,9H2,1-2H3
InChIKeyODRGEJZKBHHDSD-UHFFFAOYSA-N
XLogP8.39
TPSA75.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.63
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-(bromomethyl)-6-methyl-1-(3-methylphenyl)pyridin-2-one;4-[[5-(4-isocyanophenoxy)imidazol-1-yl]methyl]-5-methyl-1-(3-methylphenyl)pyridin-2-one with MolForge

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Related Compounds

8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3-methylphenyl)-3-oxa-1,8-diazaspiro[4.5]decan-2-one
CID 59929896
5-[3-methyl-4-(3-methylphenyl)phenoxy]-1-[(4-methylphenyl)methyl]imidazole
CID 54490047
6-isocyano-1-(3-methylphenyl)benzimidazole
CID 153430572
5-bromo-4-(4-ethoxyphenoxy)-2-(3-methylphenyl)pyridazin-3-one
CID 71497272
N-methyl-1-[3-(3-methylphenyl)imidazol-4-yl]methanamine
CID 83881035
5-isocyano-1-methyl-3-(3-methylphenyl)benzimidazol-1-ium
CID 153430471
(5S)-1-(3-bromo-5-methylphenyl)-4-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfonylethyl)piperazin-2-one
CID 59914399
1-(3-methylphenyl)-5-(trifluoromethyl)pyridin-2-one
CID 25093743
5-cyclopropyl-1-[(2,4-dimethylphenyl)methyl]imidazole
CID 116811663
6-methyl-1-(3-methylphenyl)-4-oxopyridine-3-carboxylic acid
CID 1489807
1-cyclopropyl-7-[(2-methoxyphenyl)methyl]-3-(3-methylphenyl)purine-2,6-dione
CID 42863288
5-(chloromethyl)-1-[2-(3-methylphenyl)ethyl]imidazole
CID 66151874

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-6-methyl-1-(3-methylphenyl)pyridin-2-one;4-[[5-(4-isocyanophenoxy)imidazol-1-yl]methyl]-5-methyl-1-(3-methylphenyl)pyridin-2-one?
The IUPAC name of 4-(bromomethyl)-6-methyl-1-(3-methylphenyl)pyridin-2-one;4-[[5-(4-isocyanophenoxy)imidazol-1-yl]methyl]-5-methyl-1-(3-methylphenyl)pyridin-2-one (CID 54144910) is 4-(bromomethyl)-6-methyl-1-(3-methylphenyl)pyridin-2-one;4-[[5-(4-isocyanophenoxy)imidazol-1-yl]methyl]-5-methyl-1-(3-methylphenyl)pyridin-2-one.
What is the SMILES notation for 4-(bromomethyl)-6-methyl-1-(3-methylphenyl)pyridin-2-one;4-[[5-(4-isocyanophenoxy)imidazol-1-yl]methyl]-5-methyl-1-(3-methylphenyl)pyridin-2-one?
The canonical SMILES for 4-(bromomethyl)-6-methyl-1-(3-methylphenyl)pyridin-2-one;4-[[5-(4-isocyanophenoxy)imidazol-1-yl]methyl]-5-methyl-1-(3-methylphenyl)pyridin-2-one is Cc1cccc(-n2c(C)cc(CBr)cc2=O)c1.[C-]#[N+]c1ccc(Oc2cncn2Cc2cc(=O)n(-c3cccc(C)c3)cc2C)cc1.
What is the InChIKey of 4-(bromomethyl)-6-methyl-1-(3-methylphenyl)pyridin-2-one;4-[[5-(4-isocyanophenoxy)imidazol-1-yl]methyl]-5-methyl-1-(3-methylphenyl)pyridin-2-one?
The InChIKey is ODRGEJZKBHHDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2.C14H14BrNO/c1-17-5-4-6-21(11-17)28-14-18(2)19(12-23(28)29)15-27-16-26-13-24(27)30-22-9-7-20(25-3)8-10-22;1-10-4-3-5-13(6-10)16-11(2)7-12(9-15)8-14(16)17/h4-14,16H,15H2,1-2H3;3-8H,9H2,1-2H3.
What are the key properties of 4-(bromomethyl)-6-methyl-1-(3-methylphenyl)pyridin-2-one;4-[[5-(4-isocyanophenoxy)imidazol-1-yl]methyl]-5-methyl-1-(3-methylphenyl)pyridin-2-one?
4-(bromomethyl)-6-methyl-1-(3-methylphenyl)pyridin-2-one;4-[[5-(4-isocyanophenoxy)imidazol-1-yl]methyl]-5-methyl-1-(3-methylphenyl)pyridin-2-one has a molecular weight of 688.63 g/mol, XLogP of 8.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-6-methyl-1-(3-methylphenyl)pyridin-2-one;4-[[5-(4-isocyanophenoxy)imidazol-1-yl]methyl]-5-methyl-1-(3-methylphenyl)pyridin-2-one is sourced from PubChem (CID 54144910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).