methyl 6-[[benzyl(methyl)amino]methyl]-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H27N3O3 — CID 46920951

IUPACmethyl 6-[[benzyl(methyl)amino]methyl]-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCc1ccc(C2NC(=O)NC(CN(C)Cc3ccccc3)=C2C(=O)OC)cc1
InChIInChI=1S/C23H27N3O3/c1-4-16-10-12-18(13-11-16)21-20(22(27)29-3)19(24-23(28)25-21)15-26(2)14-17-8-6-5-7-9-17/h5-13,21H,4,14-15H2,1-3H3,(H2,24,25,28)
InChIKeyDGTBNAURIMWUJB-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.16
Rot. Bonds7

About methyl 6-[[benzyl(methyl)amino]methyl]-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 6-[[benzyl(methyl)amino]methyl]-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46920951) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is methyl 6-[[benzyl(methyl)amino]methyl]-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[benzyl(methyl)amino]methyl]-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID46920951
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Namemethyl 6-[[benzyl(methyl)amino]methyl]-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCc1ccc(C2NC(=O)NC(CN(C)Cc3ccccc3)=C2C(=O)OC)cc1
InChIInChI=1S/C23H27N3O3/c1-4-16-10-12-18(13-11-16)21-20(22(27)29-3)19(24-23(28)25-21)15-26(2)14-17-8-6-5-7-9-17/h5-13,21H,4,14-15H2,1-3H3,(H2,24,25,28)
InChIKeyDGTBNAURIMWUJB-UHFFFAOYSA-N
XLogP3.16
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 6-[[benzyl(methyl)amino]methyl]-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181374
ethyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51607719
methyl 6-[[benzyl(methyl)amino]methyl]-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920920
methyl 4-(4-chlorophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5461451
methyl 6-benzyl-4-(4-bromophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5461443
methyl 4-[4-[benzyl(methyl)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844818
methyl 6-ethyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10755910
methyl 4-(4-benzoyloxy-3-methoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846253
methyl 6-(anilinomethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110273786
methyl 6-butyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844427
ethyl (4S)-6-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25481776
methyl 6-ethyl-4-[4-(4-fluorobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845813

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[benzyl(methyl)amino]methyl]-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-[[benzyl(methyl)amino]methyl]-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46920951) is methyl 6-[[benzyl(methyl)amino]methyl]-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-[[benzyl(methyl)amino]methyl]-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-[[benzyl(methyl)amino]methyl]-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCc1ccc(C2NC(=O)NC(CN(C)Cc3ccccc3)=C2C(=O)OC)cc1.
What is the InChIKey of methyl 6-[[benzyl(methyl)amino]methyl]-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DGTBNAURIMWUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-4-16-10-12-18(13-11-16)21-20(22(27)29-3)19(24-23(28)25-21)15-26(2)14-17-8-6-5-7-9-17/h5-13,21H,4,14-15H2,1-3H3,(H2,24,25,28).
What are the key properties of methyl 6-[[benzyl(methyl)amino]methyl]-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 6-[[benzyl(methyl)amino]methyl]-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 393.49 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[benzyl(methyl)amino]methyl]-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46920951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).