benzyl 1-benzyl-3-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate

C30H30N2O5 — CID 71768437

IUPACbenzyl 1-benzyl-3-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)CN1C(=O)N(Cc2ccccc2)C(C)=C(C(=O)OCc2ccccc2)C1c1ccccc1
InChIInChI=1S/C30H30N2O5/c1-3-36-26(33)20-32-28(25-17-11-6-12-18-25)27(29(34)37-21-24-15-9-5-10-16-24)22(2)31(30(32)35)19-23-13-7-4-8-14-23/h4-18,28H,3,19-21H2,1-2H3
InChIKeyWQHRQOXIFOABFJ-UHFFFAOYSA-N
MW498.58 g/mol
LogP5.25
Rot. Bonds9

About benzyl 1-benzyl-3-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate

benzyl 1-benzyl-3-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate (PubChem CID 71768437) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is benzyl 1-benzyl-3-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 1-benzyl-3-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
PubChem CID71768437
Molecular FormulaC30H30N2O5
Molecular Weight498.58 g/mol
Exact Mass498.22
IUPAC Namebenzyl 1-benzyl-3-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)CN1C(=O)N(Cc2ccccc2)C(C)=C(C(=O)OCc2ccccc2)C1c1ccccc1
InChIInChI=1S/C30H30N2O5/c1-3-36-26(33)20-32-28(25-17-11-6-12-18-25)27(29(34)37-21-24-15-9-5-10-16-24)22(2)31(30(32)35)19-23-13-7-4-8-14-23/h4-18,28H,3,19-21H2,1-2H3
InChIKeyWQHRQOXIFOABFJ-UHFFFAOYSA-N
XLogP5.25
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 2794054
ethyl 2-(3-benzyl-2,4-dioxoimidazolidin-1-yl)acetate
CID 70099670
4-[(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid
CID 5461402
ethyl 3-benzyl-2-methyl-4-oxo-11bH-pyrimido[6,1-a]isoquinoline-1-carboxylate
CID 46928438
ethyl 1,3-dibenzyl-2-cyanoimino-6-methyl-4-(4-methylphenyl)-4H-pyrimidine-5-carboxylate
CID 66507852
ethyl 1-benzyl-3-(2-methoxy-2-oxoethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
CID 2784616
ethyl 2-[(4R)-3-benzyl-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]acetate
CID 95242706
ethyl 2-hydroxy-6-methyl-4-phenyl-1,3-dipropyl-2,4-dihydropyrimidine-5-carboxylate
CID 174676086
(2S)-2-[(4R)-1,3-dibenzyl-5-ethoxycarbonyl-6-methyl-2-oxo-4H-pyrimidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11763238
benzyl 4-(4-fluorophenyl)-6-methyl-1-[(4-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854562
4-[[6-(4-chlorophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 5461415
benzyl 3-[(4-methoxyphenyl)methyl]-4-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71768430

Frequently Asked Questions

What is the IUPAC name of benzyl 1-benzyl-3-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate?
The IUPAC name of benzyl 1-benzyl-3-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate (CID 71768437) is benzyl 1-benzyl-3-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 1-benzyl-3-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 1-benzyl-3-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate is CCOC(=O)CN1C(=O)N(Cc2ccccc2)C(C)=C(C(=O)OCc2ccccc2)C1c1ccccc1.
What is the InChIKey of benzyl 1-benzyl-3-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate?
The InChIKey is WQHRQOXIFOABFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O5/c1-3-36-26(33)20-32-28(25-17-11-6-12-18-25)27(29(34)37-21-24-15-9-5-10-16-24)22(2)31(30(32)35)19-23-13-7-4-8-14-23/h4-18,28H,3,19-21H2,1-2H3.
What are the key properties of benzyl 1-benzyl-3-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate?
benzyl 1-benzyl-3-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate has a molecular weight of 498.58 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-benzyl-3-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 71768437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).