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

C23H27N3O6 — CID 171390870

IUPACethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate nitrate
SMILESCCOC(=O)C1(C(C)=O)CN(Cc2ccccc2)C=[N+](Cc2ccccc2)C1.O=[N+]([O-])[O-]
InChIInChI=1S/C23H27N2O3.NO3/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;2-1(3)4/h4-13,18H,3,14-17H2,1-2H3;/q+1;-1
InChIKeyCWUSVTNAZJWPEB-UHFFFAOYSA-N
MW441.48 g/mol
LogP2.64
Rot. Bonds7

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

ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate nitrate (PubChem CID 171390870) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate nitrate.

Molecular Properties

Compound Nameethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate nitrate
PubChem CID171390870
Molecular FormulaC23H27N3O6
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Nameethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate nitrate
SMILESCCOC(=O)C1(C(C)=O)CN(Cc2ccccc2)C=[N+](Cc2ccccc2)C1.O=[N+]([O-])[O-]
InChIInChI=1S/C23H27N2O3.NO3/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;2-1(3)4/h4-13,18H,3,14-17H2,1-2H3;/q+1;-1
InChIKeyCWUSVTNAZJWPEB-UHFFFAOYSA-N
XLogP2.64
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate nitrate?
The IUPAC name of ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate nitrate (CID 171390870) is ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate nitrate.
What is the SMILES notation for ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate nitrate?
The canonical SMILES for ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate nitrate is CCOC(=O)C1(C(C)=O)CN(Cc2ccccc2)C=[N+](Cc2ccccc2)C1.O=[N+]([O-])[O-].
What is the InChIKey of ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate nitrate?
The InChIKey is CWUSVTNAZJWPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N2O3.NO3/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;2-1(3)4/h4-13,18H,3,14-17H2,1-2H3;/q+1;-1.
What are the key properties of ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate nitrate?
ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate nitrate has a molecular weight of 441.48 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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 nitrate is sourced from PubChem (CID 171390870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).