diethyl 1-benzyl-3-phenyl-2,4-dihydropyrimidine-5,6-dicarboxylate

C23H26N2O4 — CID 101437736

IUPACdiethyl 1-benzyl-3-phenyl-2,4-dihydropyrimidine-5,6-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(Cc2ccccc2)CN(c2ccccc2)C1
InChIInChI=1S/C23H26N2O4/c1-3-28-22(26)20-16-24(19-13-9-6-10-14-19)17-25(21(20)23(27)29-4-2)15-18-11-7-5-8-12-18/h5-14H,3-4,15-17H2,1-2H3
InChIKeyOHFYMMRCEKEBTA-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.35
Rot. Bonds7

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

diethyl 1-benzyl-3-phenyl-2,4-dihydropyrimidine-5,6-dicarboxylate (PubChem CID 101437736) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is diethyl 1-benzyl-3-phenyl-2,4-dihydropyrimidine-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-benzyl-3-phenyl-2,4-dihydropyrimidine-5,6-dicarboxylate
PubChem CID101437736
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namediethyl 1-benzyl-3-phenyl-2,4-dihydropyrimidine-5,6-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(Cc2ccccc2)CN(c2ccccc2)C1
InChIInChI=1S/C23H26N2O4/c1-3-28-22(26)20-16-24(19-13-9-6-10-14-19)17-25(21(20)23(27)29-4-2)15-18-11-7-5-8-12-18/h5-14H,3-4,15-17H2,1-2H3
InChIKeyOHFYMMRCEKEBTA-UHFFFAOYSA-N
XLogP3.35
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-benzyl-3-phenyl-2,4-dihydropyrimidine-5,6-dicarboxylate?
The IUPAC name of diethyl 1-benzyl-3-phenyl-2,4-dihydropyrimidine-5,6-dicarboxylate (CID 101437736) is diethyl 1-benzyl-3-phenyl-2,4-dihydropyrimidine-5,6-dicarboxylate.
What is the SMILES notation for diethyl 1-benzyl-3-phenyl-2,4-dihydropyrimidine-5,6-dicarboxylate?
The canonical SMILES for diethyl 1-benzyl-3-phenyl-2,4-dihydropyrimidine-5,6-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)N(Cc2ccccc2)CN(c2ccccc2)C1.
What is the InChIKey of diethyl 1-benzyl-3-phenyl-2,4-dihydropyrimidine-5,6-dicarboxylate?
The InChIKey is OHFYMMRCEKEBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-3-28-22(26)20-16-24(19-13-9-6-10-14-19)17-25(21(20)23(27)29-4-2)15-18-11-7-5-8-12-18/h5-14H,3-4,15-17H2,1-2H3.
What are the key properties of diethyl 1-benzyl-3-phenyl-2,4-dihydropyrimidine-5,6-dicarboxylate?
diethyl 1-benzyl-3-phenyl-2,4-dihydropyrimidine-5,6-dicarboxylate has a molecular weight of 394.47 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-benzyl-3-phenyl-2,4-dihydropyrimidine-5,6-dicarboxylate is sourced from PubChem (CID 101437736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).