ethyl 4-[[benzyl(methyl)amino]methyl]-3-methyl-6-(2-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C24H29N3O3 — CID 42821491

IUPACethyl 4-[[benzyl(methyl)amino]methyl]-3-methyl-6-(2-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)Cc2ccccc2)N(C)C(=O)NC1c1ccccc1C
InChIInChI=1S/C24H29N3O3/c1-5-30-23(28)21-20(16-26(3)15-18-12-7-6-8-13-18)27(4)24(29)25-22(21)19-14-10-9-11-17(19)2/h6-14,22H,5,15-16H2,1-4H3,(H,25,29)
InChIKeyFTTYDNLUQNWRDK-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.64
Rot. Bonds7

About ethyl 4-[[benzyl(methyl)amino]methyl]-3-methyl-6-(2-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl 4-[[benzyl(methyl)amino]methyl]-3-methyl-6-(2-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42821491) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is ethyl 4-[[benzyl(methyl)amino]methyl]-3-methyl-6-(2-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[benzyl(methyl)amino]methyl]-3-methyl-6-(2-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42821491
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Nameethyl 4-[[benzyl(methyl)amino]methyl]-3-methyl-6-(2-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)Cc2ccccc2)N(C)C(=O)NC1c1ccccc1C
InChIInChI=1S/C24H29N3O3/c1-5-30-23(28)21-20(16-26(3)15-18-12-7-6-8-13-18)27(4)24(29)25-22(21)19-14-10-9-11-17(19)2/h6-14,22H,5,15-16H2,1-4H3,(H,25,29)
InChIKeyFTTYDNLUQNWRDK-UHFFFAOYSA-N
XLogP3.64
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[benzyl(methyl)amino]methyl]-3-methyl-6-(2-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (6R)-4-[[benzyl(methyl)amino]methyl]-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93138963
ethyl (6R)-4-(diethylaminomethyl)-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 671870
ethyl 6-(2,3-dimethoxyphenyl)-3-methyl-4-[[methyl(propyl)amino]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821454
ethyl (6S)-4-[[benzyl(methyl)amino]methyl]-3-ethyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139089
ethyl (6S)-4-[[(3R)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(2-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93140041
ethyl (6R)-4-[[(3R)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(2-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93140040
ethyl (6R)-4-(diethylaminomethyl)-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93138958
ethyl 4-[[ethyl(methyl)amino]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821595
ethyl 6-(2,4-dichlorophenyl)-3-methyl-4-[[methyl(propyl)amino]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821471
ethyl (6S)-4-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-6-(2-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93140055
ethyl 4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-methyl-6-(2-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821985
ethyl 6-(2-chlorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821543

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[benzyl(methyl)amino]methyl]-3-methyl-6-(2-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[benzyl(methyl)amino]methyl]-3-methyl-6-(2-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42821491) is ethyl 4-[[benzyl(methyl)amino]methyl]-3-methyl-6-(2-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[benzyl(methyl)amino]methyl]-3-methyl-6-(2-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[benzyl(methyl)amino]methyl]-3-methyl-6-(2-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(C)Cc2ccccc2)N(C)C(=O)NC1c1ccccc1C.
What is the InChIKey of ethyl 4-[[benzyl(methyl)amino]methyl]-3-methyl-6-(2-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is FTTYDNLUQNWRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-5-30-23(28)21-20(16-26(3)15-18-12-7-6-8-13-18)27(4)24(29)25-22(21)19-14-10-9-11-17(19)2/h6-14,22H,5,15-16H2,1-4H3,(H,25,29).
What are the key properties of ethyl 4-[[benzyl(methyl)amino]methyl]-3-methyl-6-(2-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 4-[[benzyl(methyl)amino]methyl]-3-methyl-6-(2-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[benzyl(methyl)amino]methyl]-3-methyl-6-(2-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42821491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).