ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate

C25H23F2N3O3 — CID 158441818

IUPACethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2c(F)cccc2F)nc1Cc1ccc(C2CCNC2=O)cc1
InChIInChI=1S/C25H23F2N3O3/c1-3-33-25(32)21-14(2)29-23(22-18(26)5-4-6-19(22)27)30-20(21)13-15-7-9-16(10-8-15)17-11-12-28-24(17)31/h4-10,17H,3,11-13H2,1-2H3,(H,28,31)
InChIKeyJNYBYJIPOSODGZ-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.10
Rot. Bonds6

About ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate

ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate (PubChem CID 158441818) has the molecular formula C25H23F2N3O3 and a molecular weight of 451.47 g/mol. Its IUPAC name is ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate
PubChem CID158441818
Molecular FormulaC25H23F2N3O3
Molecular Weight451.47 g/mol
Exact Mass451.17
IUPAC Nameethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2c(F)cccc2F)nc1Cc1ccc(C2CCNC2=O)cc1
InChIInChI=1S/C25H23F2N3O3/c1-3-33-25(32)21-14(2)29-23(22-18(26)5-4-6-19(22)27)30-20(21)13-15-7-9-16(10-8-15)17-11-12-28-24(17)31/h4-10,17H,3,11-13H2,1-2H3,(H,28,31)
InChIKeyJNYBYJIPOSODGZ-UHFFFAOYSA-N
XLogP4.10
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate (CID 158441818) is ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(-c2c(F)cccc2F)nc1Cc1ccc(C2CCNC2=O)cc1.
What is the InChIKey of ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate?
The InChIKey is JNYBYJIPOSODGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O3/c1-3-33-25(32)21-14(2)29-23(22-18(26)5-4-6-19(22)27)30-20(21)13-15-7-9-16(10-8-15)17-11-12-28-24(17)31/h4-10,17H,3,11-13H2,1-2H3,(H,28,31).
What are the key properties of ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate?
ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate has a molecular weight of 451.47 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,6-difluorophenyl)-4-methyl-6-[[4-(2-oxopyrrolidin-3-yl)phenyl]methyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 158441818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).