5-[5-(2,4-difluorophenoxy)-2-ethylpyrimidin-4-yl]-3-methyl-1-propan-2-ylpyridin-2-one

C21H21F2N3O2 — CID 118027870

IUPAC5-[5-(2,4-difluorophenoxy)-2-ethylpyrimidin-4-yl]-3-methyl-1-propan-2-ylpyridin-2-one
SMILESCCc1ncc(Oc2ccc(F)cc2F)c(-c2cc(C)c(=O)n(C(C)C)c2)n1
InChIInChI=1S/C21H21F2N3O2/c1-5-19-24-10-18(28-17-7-6-15(22)9-16(17)23)20(25-19)14-8-13(4)21(27)26(11-14)12(2)3/h6-12H,5H2,1-4H3
InChIKeyNURPUCIDKYBHGE-UHFFFAOYSA-N
MW385.41 g/mol
LogP4.83
Rot. Bonds5

About 5-[5-(2,4-difluorophenoxy)-2-ethylpyrimidin-4-yl]-3-methyl-1-propan-2-ylpyridin-2-one

5-[5-(2,4-difluorophenoxy)-2-ethylpyrimidin-4-yl]-3-methyl-1-propan-2-ylpyridin-2-one (PubChem CID 118027870) has the molecular formula C21H21F2N3O2 and a molecular weight of 385.41 g/mol. Its IUPAC name is 5-[5-(2,4-difluorophenoxy)-2-ethylpyrimidin-4-yl]-3-methyl-1-propan-2-ylpyridin-2-one.

Molecular Properties

Compound Name5-[5-(2,4-difluorophenoxy)-2-ethylpyrimidin-4-yl]-3-methyl-1-propan-2-ylpyridin-2-one
PubChem CID118027870
Molecular FormulaC21H21F2N3O2
Molecular Weight385.41 g/mol
Exact Mass385.16
IUPAC Name5-[5-(2,4-difluorophenoxy)-2-ethylpyrimidin-4-yl]-3-methyl-1-propan-2-ylpyridin-2-one
SMILESCCc1ncc(Oc2ccc(F)cc2F)c(-c2cc(C)c(=O)n(C(C)C)c2)n1
InChIInChI=1S/C21H21F2N3O2/c1-5-19-24-10-18(28-17-7-6-15(22)9-16(17)23)20(25-19)14-8-13(4)21(27)26(11-14)12(2)3/h6-12H,5H2,1-4H3
InChIKeyNURPUCIDKYBHGE-UHFFFAOYSA-N
XLogP4.83
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(2,4-difluorophenoxy)-2-ethylpyrimidin-4-yl]-3-methyl-1-propan-2-ylpyridin-2-one?
The IUPAC name of 5-[5-(2,4-difluorophenoxy)-2-ethylpyrimidin-4-yl]-3-methyl-1-propan-2-ylpyridin-2-one (CID 118027870) is 5-[5-(2,4-difluorophenoxy)-2-ethylpyrimidin-4-yl]-3-methyl-1-propan-2-ylpyridin-2-one.
What is the SMILES notation for 5-[5-(2,4-difluorophenoxy)-2-ethylpyrimidin-4-yl]-3-methyl-1-propan-2-ylpyridin-2-one?
The canonical SMILES for 5-[5-(2,4-difluorophenoxy)-2-ethylpyrimidin-4-yl]-3-methyl-1-propan-2-ylpyridin-2-one is CCc1ncc(Oc2ccc(F)cc2F)c(-c2cc(C)c(=O)n(C(C)C)c2)n1.
What is the InChIKey of 5-[5-(2,4-difluorophenoxy)-2-ethylpyrimidin-4-yl]-3-methyl-1-propan-2-ylpyridin-2-one?
The InChIKey is NURPUCIDKYBHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O2/c1-5-19-24-10-18(28-17-7-6-15(22)9-16(17)23)20(25-19)14-8-13(4)21(27)26(11-14)12(2)3/h6-12H,5H2,1-4H3.
What are the key properties of 5-[5-(2,4-difluorophenoxy)-2-ethylpyrimidin-4-yl]-3-methyl-1-propan-2-ylpyridin-2-one?
5-[5-(2,4-difluorophenoxy)-2-ethylpyrimidin-4-yl]-3-methyl-1-propan-2-ylpyridin-2-one has a molecular weight of 385.41 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2,4-difluorophenoxy)-2-ethylpyrimidin-4-yl]-3-methyl-1-propan-2-ylpyridin-2-one is sourced from PubChem (CID 118027870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).