dimethyl 6-(4-methylphenyl)imino-2,3-diphenylpyrimidine-4,5-dicarboxylate

C27H23N3O4 — CID 102414173

IUPACdimethyl 6-(4-methylphenyl)imino-2,3-diphenylpyrimidine-4,5-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)n(-c2ccccc2)c(-c2ccccc2)n/c1=N\c1ccc(C)cc1
InChIInChI=1S/C27H23N3O4/c1-18-14-16-20(17-15-18)28-24-22(26(31)33-2)23(27(32)34-3)30(21-12-8-5-9-13-21)25(29-24)19-10-6-4-7-11-19/h4-17H,1-3H3/b28-24-
InChIKeyAGQRFEZPYOBXAN-COOPMVRXSA-N
MW453.50 g/mol
LogP4.65
Rot. Bonds5

About dimethyl 6-(4-methylphenyl)imino-2,3-diphenylpyrimidine-4,5-dicarboxylate

dimethyl 6-(4-methylphenyl)imino-2,3-diphenylpyrimidine-4,5-dicarboxylate (PubChem CID 102414173) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is dimethyl 6-(4-methylphenyl)imino-2,3-diphenylpyrimidine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-(4-methylphenyl)imino-2,3-diphenylpyrimidine-4,5-dicarboxylate
PubChem CID102414173
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Namedimethyl 6-(4-methylphenyl)imino-2,3-diphenylpyrimidine-4,5-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)n(-c2ccccc2)c(-c2ccccc2)n/c1=N\c1ccc(C)cc1
InChIInChI=1S/C27H23N3O4/c1-18-14-16-20(17-15-18)28-24-22(26(31)33-2)23(27(32)34-3)30(21-12-8-5-9-13-21)25(29-24)19-10-6-4-7-11-19/h4-17H,1-3H3/b28-24-
InChIKeyAGQRFEZPYOBXAN-COOPMVRXSA-N
XLogP4.65
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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 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
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-(4-methylphenyl)-2,3-diphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate
CID 89972108
Diethyl 3-(4-methylphenyl)-1,2-diphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate
CID 89972201
Dimethyl 1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate
CID 89972226
Dimethyl 1,3-bis(4-methylphenyl)-2-phenyl-2,4-dihydropyrimidine-5,6-dicarboxylate
CID 89972305

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-(4-methylphenyl)imino-2,3-diphenylpyrimidine-4,5-dicarboxylate?
The IUPAC name of dimethyl 6-(4-methylphenyl)imino-2,3-diphenylpyrimidine-4,5-dicarboxylate (CID 102414173) is dimethyl 6-(4-methylphenyl)imino-2,3-diphenylpyrimidine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 6-(4-methylphenyl)imino-2,3-diphenylpyrimidine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 6-(4-methylphenyl)imino-2,3-diphenylpyrimidine-4,5-dicarboxylate is COC(=O)c1c(C(=O)OC)n(-c2ccccc2)c(-c2ccccc2)n/c1=N\c1ccc(C)cc1.
What is the InChIKey of dimethyl 6-(4-methylphenyl)imino-2,3-diphenylpyrimidine-4,5-dicarboxylate?
The InChIKey is AGQRFEZPYOBXAN-COOPMVRXSA-N. The full InChI is InChI=1S/C27H23N3O4/c1-18-14-16-20(17-15-18)28-24-22(26(31)33-2)23(27(32)34-3)30(21-12-8-5-9-13-21)25(29-24)19-10-6-4-7-11-19/h4-17H,1-3H3/b28-24-.
What are the key properties of dimethyl 6-(4-methylphenyl)imino-2,3-diphenylpyrimidine-4,5-dicarboxylate?
dimethyl 6-(4-methylphenyl)imino-2,3-diphenylpyrimidine-4,5-dicarboxylate has a molecular weight of 453.50 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-(4-methylphenyl)imino-2,3-diphenylpyrimidine-4,5-dicarboxylate is sourced from PubChem (CID 102414173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).