dimethyl 2,3-diphenyl-6-phenyliminopyrimidine-4,5-dicarboxylate

C26H21N3O4 — CID 102414175

IUPACdimethyl 2,3-diphenyl-6-phenyliminopyrimidine-4,5-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)n(-c2ccccc2)c(-c2ccccc2)n/c1=N\c1ccccc1
InChIInChI=1S/C26H21N3O4/c1-32-25(30)21-22(26(31)33-2)29(20-16-10-5-11-17-20)24(18-12-6-3-7-13-18)28-23(21)27-19-14-8-4-9-15-19/h3-17H,1-2H3/b27-23-
InChIKeyNJSBDGQWMDYSIP-VYIQYICTSA-N
MW439.47 g/mol
LogP4.34
Rot. Bonds5

About dimethyl 2,3-diphenyl-6-phenyliminopyrimidine-4,5-dicarboxylate

dimethyl 2,3-diphenyl-6-phenyliminopyrimidine-4,5-dicarboxylate (PubChem CID 102414175) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is dimethyl 2,3-diphenyl-6-phenyliminopyrimidine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,3-diphenyl-6-phenyliminopyrimidine-4,5-dicarboxylate
PubChem CID102414175
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Namedimethyl 2,3-diphenyl-6-phenyliminopyrimidine-4,5-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)n(-c2ccccc2)c(-c2ccccc2)n/c1=N\c1ccccc1
InChIInChI=1S/C26H21N3O4/c1-32-25(30)21-22(26(31)33-2)29(20-16-10-5-11-17-20)24(18-12-6-3-7-13-18)28-23(21)27-19-14-8-4-9-15-19/h3-17H,1-2H3/b27-23-
InChIKeyNJSBDGQWMDYSIP-VYIQYICTSA-N
XLogP4.34
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-Methoxycarbonyl-3,5-diphenyl-2-phenyliminothiazoline
CID 2330322
dimethyl (2S)-1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate
CID 139045369
dimethyl (2R)-1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate
CID 139045370
Dimethyl 6-(butylimino)-1,4-diphenyl-1,6-dihydropyridine-2,3-dicarboxylate
CID 146675021
Dimethyl 1,4-diphenyl-6-(phenylimino)-1,6-dihydropyridine-2,3-dicarboxylate
CID 146675025
Dimethyl 4-phenyl-1-(p-tolyl)-6-(p-tolylimino)-1,6-dihydropyridine-2,3-dicarboxylate
CID 146675039
diethyl (2S)-1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate
CID 168304220
Ethyl 5-methyl-6-oxo-1,2-diphenylpyrimidine-4-carboxylate
CID 13598367
Methyl 6-hydroxy-1-(4-methylphenyl)-2-phenyl-4-sulfanylidenepyrimidine-5-carboxylate
CID 136863005
Methyl 5-methyl-1,4,6-triphenyl-2-phenyliminopyridine-3-carboxylate
CID 68662676
Dimethyl 3-benzyl-1,2-diphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate
CID 71042850
Diethyl 1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate
CID 71551575

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,3-diphenyl-6-phenyliminopyrimidine-4,5-dicarboxylate?
The IUPAC name of dimethyl 2,3-diphenyl-6-phenyliminopyrimidine-4,5-dicarboxylate (CID 102414175) is dimethyl 2,3-diphenyl-6-phenyliminopyrimidine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,3-diphenyl-6-phenyliminopyrimidine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2,3-diphenyl-6-phenyliminopyrimidine-4,5-dicarboxylate is COC(=O)c1c(C(=O)OC)n(-c2ccccc2)c(-c2ccccc2)n/c1=N\c1ccccc1.
What is the InChIKey of dimethyl 2,3-diphenyl-6-phenyliminopyrimidine-4,5-dicarboxylate?
The InChIKey is NJSBDGQWMDYSIP-VYIQYICTSA-N. The full InChI is InChI=1S/C26H21N3O4/c1-32-25(30)21-22(26(31)33-2)29(20-16-10-5-11-17-20)24(18-12-6-3-7-13-18)28-23(21)27-19-14-8-4-9-15-19/h3-17H,1-2H3/b27-23-.
What are the key properties of dimethyl 2,3-diphenyl-6-phenyliminopyrimidine-4,5-dicarboxylate?
dimethyl 2,3-diphenyl-6-phenyliminopyrimidine-4,5-dicarboxylate has a molecular weight of 439.47 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,3-diphenyl-6-phenyliminopyrimidine-4,5-dicarboxylate is sourced from PubChem (CID 102414175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).