diethyl 1,3-bis(4-fluorophenyl)-2,4-dihydropyrimidine-5,6-dicarboxylate

C22H22F2N2O4 — CID 23643261

IUPACdiethyl 1,3-bis(4-fluorophenyl)-2,4-dihydropyrimidine-5,6-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(c2ccc(F)cc2)CN(c2ccc(F)cc2)C1
InChIInChI=1S/C22H22F2N2O4/c1-3-29-21(27)19-13-25(17-9-5-15(23)6-10-17)14-26(20(19)22(28)30-4-2)18-11-7-16(24)8-12-18/h5-12H,3-4,13-14H2,1-2H3
InChIKeyNRLCPYXQIPUTLZ-UHFFFAOYSA-N
MW416.42 g/mol
LogP3.63
Rot. Bonds6

About diethyl 1,3-bis(4-fluorophenyl)-2,4-dihydropyrimidine-5,6-dicarboxylate

diethyl 1,3-bis(4-fluorophenyl)-2,4-dihydropyrimidine-5,6-dicarboxylate (PubChem CID 23643261) has the molecular formula C22H22F2N2O4 and a molecular weight of 416.42 g/mol. Its IUPAC name is diethyl 1,3-bis(4-fluorophenyl)-2,4-dihydropyrimidine-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 1,3-bis(4-fluorophenyl)-2,4-dihydropyrimidine-5,6-dicarboxylate
PubChem CID23643261
Molecular FormulaC22H22F2N2O4
Molecular Weight416.42 g/mol
Exact Mass416.15
IUPAC Namediethyl 1,3-bis(4-fluorophenyl)-2,4-dihydropyrimidine-5,6-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(c2ccc(F)cc2)CN(c2ccc(F)cc2)C1
InChIInChI=1S/C22H22F2N2O4/c1-3-29-21(27)19-13-25(17-9-5-15(23)6-10-17)14-26(20(19)22(28)30-4-2)18-11-7-16(24)8-12-18/h5-12H,3-4,13-14H2,1-2H3
InChIKeyNRLCPYXQIPUTLZ-UHFFFAOYSA-N
XLogP3.63
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 1,3-bis(4-fluorophenyl)-2,4-dihydropyrimidine-5,6-dicarboxylate?
The IUPAC name of diethyl 1,3-bis(4-fluorophenyl)-2,4-dihydropyrimidine-5,6-dicarboxylate (CID 23643261) is diethyl 1,3-bis(4-fluorophenyl)-2,4-dihydropyrimidine-5,6-dicarboxylate.
What is the SMILES notation for diethyl 1,3-bis(4-fluorophenyl)-2,4-dihydropyrimidine-5,6-dicarboxylate?
The canonical SMILES for diethyl 1,3-bis(4-fluorophenyl)-2,4-dihydropyrimidine-5,6-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)N(c2ccc(F)cc2)CN(c2ccc(F)cc2)C1.
What is the InChIKey of diethyl 1,3-bis(4-fluorophenyl)-2,4-dihydropyrimidine-5,6-dicarboxylate?
The InChIKey is NRLCPYXQIPUTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O4/c1-3-29-21(27)19-13-25(17-9-5-15(23)6-10-17)14-26(20(19)22(28)30-4-2)18-11-7-16(24)8-12-18/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of diethyl 1,3-bis(4-fluorophenyl)-2,4-dihydropyrimidine-5,6-dicarboxylate?
diethyl 1,3-bis(4-fluorophenyl)-2,4-dihydropyrimidine-5,6-dicarboxylate has a molecular weight of 416.42 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,3-bis(4-fluorophenyl)-2,4-dihydropyrimidine-5,6-dicarboxylate is sourced from PubChem (CID 23643261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).