dimethyl 1,3-diphenyl-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate

C27H23F3N2O4 — CID 71042683

IUPACdimethyl 1,3-diphenyl-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2)C(c2ccc(C(F)(F)F)cc2)N(c2ccccc2)C1
InChIInChI=1S/C27H23F3N2O4/c1-35-25(33)22-17-31(20-9-5-3-6-10-20)24(18-13-15-19(16-14-18)27(28,29)30)32(23(22)26(34)36-2)21-11-7-4-8-12-21/h3-16,24H,17H2,1-2H3
InChIKeyIYXJFJNVPKGVRL-UHFFFAOYSA-N
MW496.49 g/mol
LogP5.33
Rot. Bonds5

About dimethyl 1,3-diphenyl-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate

dimethyl 1,3-diphenyl-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate (PubChem CID 71042683) has the molecular formula C27H23F3N2O4 and a molecular weight of 496.49 g/mol. Its IUPAC name is dimethyl 1,3-diphenyl-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,3-diphenyl-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate
PubChem CID71042683
Molecular FormulaC27H23F3N2O4
Molecular Weight496.49 g/mol
Exact Mass496.16
IUPAC Namedimethyl 1,3-diphenyl-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2)C(c2ccc(C(F)(F)F)cc2)N(c2ccccc2)C1
InChIInChI=1S/C27H23F3N2O4/c1-35-25(33)22-17-31(20-9-5-3-6-10-20)24(18-13-15-19(16-14-18)27(28,29)30)32(23(22)26(34)36-2)21-11-7-4-8-12-21/h3-16,24H,17H2,1-2H3
InChIKeyIYXJFJNVPKGVRL-UHFFFAOYSA-N
XLogP5.33
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1,3-diphenyl-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate?
The IUPAC name of dimethyl 1,3-diphenyl-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate (CID 71042683) is dimethyl 1,3-diphenyl-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate.
What is the SMILES notation for dimethyl 1,3-diphenyl-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate?
The canonical SMILES for dimethyl 1,3-diphenyl-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2)C(c2ccc(C(F)(F)F)cc2)N(c2ccccc2)C1.
What is the InChIKey of dimethyl 1,3-diphenyl-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate?
The InChIKey is IYXJFJNVPKGVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O4/c1-35-25(33)22-17-31(20-9-5-3-6-10-20)24(18-13-15-19(16-14-18)27(28,29)30)32(23(22)26(34)36-2)21-11-7-4-8-12-21/h3-16,24H,17H2,1-2H3.
What are the key properties of dimethyl 1,3-diphenyl-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate?
dimethyl 1,3-diphenyl-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate has a molecular weight of 496.49 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,3-diphenyl-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate is sourced from PubChem (CID 71042683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).