ethyl (6R)-6-(2-chloro-6-fluorophenyl)-3-(4-chlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C20H17Cl2FN2O3 — CID 2538076

IUPACethyl (6R)-6-(2-chloro-6-fluorophenyl)-3-(4-chlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)N[C@H]1c1c(F)cccc1Cl
InChIInChI=1S/C20H17Cl2FN2O3/c1-3-28-19(26)16-11(2)25(13-9-7-12(21)8-10-13)20(27)24-18(16)17-14(22)5-4-6-15(17)23/h4-10,18H,3H2,1-2H3,(H,24,27)/t18-/m1/s1
InChIKeyHUVXTRRLIIOAJM-GOSISDBHSA-N
MW423.27 g/mol
LogP5.24
Rot. Bonds4

About ethyl (6R)-6-(2-chloro-6-fluorophenyl)-3-(4-chlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-6-(2-chloro-6-fluorophenyl)-3-(4-chlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 2538076) has the molecular formula C20H17Cl2FN2O3 and a molecular weight of 423.27 g/mol. Its IUPAC name is ethyl (6R)-6-(2-chloro-6-fluorophenyl)-3-(4-chlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-(2-chloro-6-fluorophenyl)-3-(4-chlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID2538076
Molecular FormulaC20H17Cl2FN2O3
Molecular Weight423.27 g/mol
Exact Mass422.06
IUPAC Nameethyl (6R)-6-(2-chloro-6-fluorophenyl)-3-(4-chlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)N[C@H]1c1c(F)cccc1Cl
InChIInChI=1S/C20H17Cl2FN2O3/c1-3-28-19(26)16-11(2)25(13-9-7-12(21)8-10-13)20(27)24-18(16)17-14(22)5-4-6-15(17)23/h4-10,18H,3H2,1-2H3,(H,24,27)/t18-/m1/s1
InChIKeyHUVXTRRLIIOAJM-GOSISDBHSA-N
XLogP5.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.27
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-(2-chloro-6-fluorophenyl)-3-(4-chlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-6-(2-chloro-6-fluorophenyl)-3-(4-chlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 2538076) is ethyl (6R)-6-(2-chloro-6-fluorophenyl)-3-(4-chlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-6-(2-chloro-6-fluorophenyl)-3-(4-chlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-6-(2-chloro-6-fluorophenyl)-3-(4-chlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)N[C@H]1c1c(F)cccc1Cl.
What is the InChIKey of ethyl (6R)-6-(2-chloro-6-fluorophenyl)-3-(4-chlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is HUVXTRRLIIOAJM-GOSISDBHSA-N. The full InChI is InChI=1S/C20H17Cl2FN2O3/c1-3-28-19(26)16-11(2)25(13-9-7-12(21)8-10-13)20(27)24-18(16)17-14(22)5-4-6-15(17)23/h4-10,18H,3H2,1-2H3,(H,24,27)/t18-/m1/s1.
What are the key properties of ethyl (6R)-6-(2-chloro-6-fluorophenyl)-3-(4-chlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-6-(2-chloro-6-fluorophenyl)-3-(4-chlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 423.27 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-(2-chloro-6-fluorophenyl)-3-(4-chlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 2538076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).