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

C25H31N3O3 — CID 93138963

IUPACethyl (6R)-4-[[benzyl(methyl)amino]methyl]-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)Cc2ccccc2)N(C)C(=O)N[C@@H]1c1cc(C)ccc1C
InChIInChI=1S/C25H31N3O3/c1-6-31-24(29)22-21(16-27(4)15-19-10-8-7-9-11-19)28(5)25(30)26-23(22)20-14-17(2)12-13-18(20)3/h7-14,23H,6,15-16H2,1-5H3,(H,26,30)/t23-/m1/s1
InChIKeyMHKKRYVXSAPVRM-HSZRJFAPSA-N
MW421.54 g/mol
LogP3.95
Rot. Bonds7

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

ethyl (6R)-4-[[benzyl(methyl)amino]methyl]-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93138963) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is ethyl (6R)-4-[[benzyl(methyl)amino]methyl]-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-4-[[benzyl(methyl)amino]methyl]-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93138963
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Nameethyl (6R)-4-[[benzyl(methyl)amino]methyl]-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)Cc2ccccc2)N(C)C(=O)N[C@@H]1c1cc(C)ccc1C
InChIInChI=1S/C25H31N3O3/c1-6-31-24(29)22-21(16-27(4)15-19-10-8-7-9-11-19)28(5)25(30)26-23(22)20-14-17(2)12-13-18(20)3/h7-14,23H,6,15-16H2,1-5H3,(H,26,30)/t23-/m1/s1
InChIKeyMHKKRYVXSAPVRM-HSZRJFAPSA-N
XLogP3.95
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl 4-[[benzyl(methyl)amino]methyl]-3-methyl-6-(2-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821491
ethyl (6R)-4-(diethylaminomethyl)-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93138958
ethyl (6S)-4-[[benzyl(methyl)amino]methyl]-3-ethyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139089
ethyl 4-[[ethyl(methyl)amino]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821595
ethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-4-[(2,3,5-trimethylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93158535
ethyl (6R)-6-(2,5-dimethylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98625962
ethyl (6R)-4-(diethylaminomethyl)-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 671870
ethyl 6-(2,4-dichlorophenyl)-3-methyl-4-[[methyl(propyl)amino]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821471
ethyl 6-(2,5-dimethylphenyl)-3-methyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822730
ethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93142220
ethyl 6-(2,3-dimethoxyphenyl)-3-methyl-4-[[methyl(propyl)amino]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821454
ethyl (6R)-6-(2,5-dimethylphenyl)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93142224

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-4-[[benzyl(methyl)amino]methyl]-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-4-[[benzyl(methyl)amino]methyl]-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93138963) is ethyl (6R)-4-[[benzyl(methyl)amino]methyl]-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-4-[[benzyl(methyl)amino]methyl]-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-4-[[benzyl(methyl)amino]methyl]-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(C)Cc2ccccc2)N(C)C(=O)N[C@@H]1c1cc(C)ccc1C.
What is the InChIKey of ethyl (6R)-4-[[benzyl(methyl)amino]methyl]-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is MHKKRYVXSAPVRM-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-6-31-24(29)22-21(16-27(4)15-19-10-8-7-9-11-19)28(5)25(30)26-23(22)20-14-17(2)12-13-18(20)3/h7-14,23H,6,15-16H2,1-5H3,(H,26,30)/t23-/m1/s1.
What are the key properties of ethyl (6R)-4-[[benzyl(methyl)amino]methyl]-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-4-[[benzyl(methyl)amino]methyl]-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-4-[[benzyl(methyl)amino]methyl]-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93138963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).