dimethyl (2S)-1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate

C26H24N2O4 — CID 139045369

IUPACdimethyl (2S)-1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2)[C@@H](c2ccccc2)N(c2ccccc2)C1
InChIInChI=1S/C26H24N2O4/c1-31-25(29)22-18-27(20-14-8-4-9-15-20)24(19-12-6-3-7-13-19)28(23(22)26(30)32-2)21-16-10-5-11-17-21/h3-17,24H,18H2,1-2H3/t24-/m0/s1
InChIKeyOCJHJJRDJXPUEP-DEOSSOPVSA-N
MW428.49 g/mol
LogP4.31
Rot. Bonds5

About dimethyl (2S)-1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate

dimethyl (2S)-1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate (PubChem CID 139045369) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is dimethyl (2S)-1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S)-1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate
PubChem CID139045369
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Namedimethyl (2S)-1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2)[C@@H](c2ccccc2)N(c2ccccc2)C1
InChIInChI=1S/C26H24N2O4/c1-31-25(29)22-18-27(20-14-8-4-9-15-20)24(19-12-6-3-7-13-19)28(23(22)26(30)32-2)21-16-10-5-11-17-21/h3-17,24H,18H2,1-2H3/t24-/m0/s1
InChIKeyOCJHJJRDJXPUEP-DEOSSOPVSA-N
XLogP4.31
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Diethyl 1,3-diphenyl-1,2,3,6-tetrahydropyrimidine-4,5-dicarboxylate
CID 50999349
Dimethyl 1,3-bis(4-chlorophenyl)-2,4-dihydropyrimidine-5,6-dicarboxylate
CID 56838090
Dimethyl 1,3-diphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate
CID 73345914
Diethyl-1,3-bis(4-fluorophenyl)-1,2,3,6-tetrahydropyrimidine-4,5-dicarboxylate
CID 23643261
Dimethyl 1,3-bis(4-fluorophenyl)-2,4-dihydropyrimidine-5,6-dicarboxylate
CID 57521420
Dimethyl-1,3-bis(2-fluorophenyl)-1,2,3,6-tetrahydropyrimidine-4,5-dicarboxylate
CID 57522393
Ethyl 1,3-bis(4-fluorophenyl)-6-phenyl-2,4-dihydropyrimidine-5-carboxylate
CID 102036370
Ethyl 1-benzyl-3-(4-fluorophenyl)-6-phenyl-2,4-dihydropyrimidine-5-carboxylate
CID 135003994
dimethyl (2R)-1,2,3-tris[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate
CID 168341873
dimethyl (2S)-1,2,3-tris[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate
CID 168341874
2-Oxo-1-phenyl-2,11b-dihydro-1H-pyrimido[2,1-a]isoquinoline-3,4-dicarboxylic acid, dimethyl ester
CID 593336
1,3-Diphenyl-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5,6-dicarboxylic acid dimethyl ester
CID 71042683

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate?
The IUPAC name of dimethyl (2S)-1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate (CID 139045369) is dimethyl (2S)-1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate.
What is the SMILES notation for dimethyl (2S)-1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate?
The canonical SMILES for dimethyl (2S)-1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2)[C@@H](c2ccccc2)N(c2ccccc2)C1.
What is the InChIKey of dimethyl (2S)-1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate?
The InChIKey is OCJHJJRDJXPUEP-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-31-25(29)22-18-27(20-14-8-4-9-15-20)24(19-12-6-3-7-13-19)28(23(22)26(30)32-2)21-16-10-5-11-17-21/h3-17,24H,18H2,1-2H3/t24-/m0/s1.
What are the key properties of dimethyl (2S)-1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate?
dimethyl (2S)-1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate has a molecular weight of 428.49 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-1,2,3-triphenyl-2,4-dihydropyrimidine-5,6-dicarboxylate is sourced from PubChem (CID 139045369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).