dimethyl 3-benzyl-1,2-diphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate

C27H26N2O4 — CID 71042850

IUPACdimethyl 3-benzyl-1,2-diphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2)C(c2ccccc2)N(Cc2ccccc2)C1
InChIInChI=1S/C27H26N2O4/c1-32-26(30)23-19-28(18-20-12-6-3-7-13-20)25(21-14-8-4-9-15-21)29(24(23)27(31)33-2)22-16-10-5-11-17-22/h3-17,25H,18-19H2,1-2H3
InChIKeyGNUJDWSIFRJLPP-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.31
Rot. Bonds6

About dimethyl 3-benzyl-1,2-diphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate

dimethyl 3-benzyl-1,2-diphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate (PubChem CID 71042850) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is dimethyl 3-benzyl-1,2-diphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-benzyl-1,2-diphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate
PubChem CID71042850
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Namedimethyl 3-benzyl-1,2-diphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2)C(c2ccccc2)N(Cc2ccccc2)C1
InChIInChI=1S/C27H26N2O4/c1-32-26(30)23-19-28(18-20-12-6-3-7-13-20)25(21-14-8-4-9-15-21)29(24(23)27(31)33-2)22-16-10-5-11-17-22/h3-17,25H,18-19H2,1-2H3
InChIKeyGNUJDWSIFRJLPP-UHFFFAOYSA-N
XLogP4.31
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-benzyl-1,2-diphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate?
The IUPAC name of dimethyl 3-benzyl-1,2-diphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate (CID 71042850) is dimethyl 3-benzyl-1,2-diphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate.
What is the SMILES notation for dimethyl 3-benzyl-1,2-diphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate?
The canonical SMILES for dimethyl 3-benzyl-1,2-diphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2)C(c2ccccc2)N(Cc2ccccc2)C1.
What is the InChIKey of dimethyl 3-benzyl-1,2-diphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate?
The InChIKey is GNUJDWSIFRJLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-32-26(30)23-19-28(18-20-12-6-3-7-13-20)25(21-14-8-4-9-15-21)29(24(23)27(31)33-2)22-16-10-5-11-17-22/h3-17,25H,18-19H2,1-2H3.
What are the key properties of dimethyl 3-benzyl-1,2-diphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate?
dimethyl 3-benzyl-1,2-diphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate has a molecular weight of 442.52 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-benzyl-1,2-diphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate is sourced from PubChem (CID 71042850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).