diethyl 1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate

C28H28N2O4 — CID 71551575

IUPACdiethyl 1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(c2ccccc2)C(c2ccccc2)N(c2ccccc2)C1
InChIInChI=1S/C28H28N2O4/c1-3-33-27(31)24-20-29(22-16-10-6-11-17-22)26(21-14-8-5-9-15-21)30(23-18-12-7-13-19-23)25(24)28(32)34-4-2/h5-19,26H,3-4,20H2,1-2H3
InChIKeyOQWGEOWYXJRVDG-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.09
Rot. Bonds7

About diethyl 1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate

diethyl 1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate (PubChem CID 71551575) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is diethyl 1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate
PubChem CID71551575
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Namediethyl 1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(c2ccccc2)C(c2ccccc2)N(c2ccccc2)C1
InChIInChI=1S/C28H28N2O4/c1-3-33-27(31)24-20-29(22-16-10-6-11-17-22)26(21-14-8-5-9-15-21)30(23-18-12-7-13-19-23)25(24)28(32)34-4-2/h5-19,26H,3-4,20H2,1-2H3
InChIKeyOQWGEOWYXJRVDG-UHFFFAOYSA-N
XLogP5.09
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate?
The IUPAC name of diethyl 1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate (CID 71551575) is diethyl 1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate.
What is the SMILES notation for diethyl 1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate?
The canonical SMILES for diethyl 1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)N(c2ccccc2)C(c2ccccc2)N(c2ccccc2)C1.
What is the InChIKey of diethyl 1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate?
The InChIKey is OQWGEOWYXJRVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-3-33-27(31)24-20-29(22-16-10-6-11-17-22)26(21-14-8-5-9-15-21)30(23-18-12-7-13-19-23)25(24)28(32)34-4-2/h5-19,26H,3-4,20H2,1-2H3.
What are the key properties of diethyl 1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate?
diethyl 1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate has a molecular weight of 456.54 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate is sourced from PubChem (CID 71551575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).