ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate

C23H27N2O3+ — CID 171390871

IUPACethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate
SMILESCCOC(=O)C1(C(C)=O)CN(Cc2ccccc2)C=[N+](Cc2ccccc2)C1
InChIInChI=1S/C23H27N2O3/c1-3-28-22(27)23(19(2)26)16-24(14-20-10-6-4-7-11-20)18-25(17-23)15-21-12-8-5-9-13-21/h4-13,18H,3,14-17H2,1-2H3/q+1
InChIKeySHLJXHCQRWZQTA-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.88
Rot. Bonds7

About ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate

ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate (PubChem CID 171390871) has the molecular formula C23H27N2O3+ and a molecular weight of 379.48 g/mol. Its IUPAC name is ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate
PubChem CID171390871
Molecular FormulaC23H27N2O3+
Molecular Weight379.48 g/mol
Exact Mass379.20
IUPAC Nameethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate
SMILESCCOC(=O)C1(C(C)=O)CN(Cc2ccccc2)C=[N+](Cc2ccccc2)C1
InChIInChI=1S/C23H27N2O3/c1-3-28-22(27)23(19(2)26)16-24(14-20-10-6-4-7-11-20)18-25(17-23)15-21-12-8-5-9-13-21/h4-13,18H,3,14-17H2,1-2H3/q+1
InChIKeySHLJXHCQRWZQTA-UHFFFAOYSA-N
XLogP2.88
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate nitrate
CID 171390870
ethyl 4-benzamido-1-benzylpiperidine-4-carboxylate
CID 3044661
ethyl 1-acetyl-3-(benzylamino)cyclopentane-1-carboxylate
CID 72761340
ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336
ethyl 1-benzyl-3-(hydroxymethyl)-5-oxopyrrolidine-3-carboxylate
CID 83854421
ethyl 6-benzyl-7a-hydroxy-3,3-dimethyl-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
CID 15307099
ethyl 1-benzyl-4-(bromomethyl)-3,4-difluoropyrrolidine-3-carboxylate
CID 118798800
ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate
CID 54443836
ethyl (3R,4R)-1-benzyl-4-(bromomethyl)-3,4-difluoropyrrolidine-3-carboxylate
CID 125117359
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
diethyl 1-benzyl-3-methylpyrrolidine-3,4-dicarboxylate
CID 70324739
ethyl 1-benzyl-3-methyl-4-methylidenepiperidine-3-carboxylate
CID 135019118

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate?
The IUPAC name of ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate (CID 171390871) is ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate?
The canonical SMILES for ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate is CCOC(=O)C1(C(C)=O)CN(Cc2ccccc2)C=[N+](Cc2ccccc2)C1.
What is the InChIKey of ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate?
The InChIKey is SHLJXHCQRWZQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N2O3/c1-3-28-22(27)23(19(2)26)16-24(14-20-10-6-4-7-11-20)18-25(17-23)15-21-12-8-5-9-13-21/h4-13,18H,3,14-17H2,1-2H3/q+1.
What are the key properties of ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate?
ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate has a molecular weight of 379.48 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate is sourced from PubChem (CID 171390871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).