1-(3,4-difluorophenyl)-3-[2-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]imidazolidin-2-one

C21H22F3N5O3 — CID 119100491

IUPAC1-(3,4-difluorophenyl)-3-[2-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]imidazolidin-2-one
SMILESCCc1ncnc(OC2CCN(C(=O)CN3CCN(c4ccc(F)c(F)c4)C3=O)C2)c1F
InChIInChI=1S/C21H22F3N5O3/c1-2-17-19(24)20(26-12-25-17)32-14-5-6-27(10-14)18(30)11-28-7-8-29(21(28)31)13-3-4-15(22)16(23)9-13/h3-4,9,12,14H,2,5-8,10-11H2,1H3
InChIKeyYHMLTMNJCHQKMY-UHFFFAOYSA-N
MW449.43 g/mol
LogP2.38
Rot. Bonds6

About 1-(3,4-difluorophenyl)-3-[2-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]imidazolidin-2-one

1-(3,4-difluorophenyl)-3-[2-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]imidazolidin-2-one (PubChem CID 119100491) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[2-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[2-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]imidazolidin-2-one
PubChem CID119100491
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Name1-(3,4-difluorophenyl)-3-[2-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]imidazolidin-2-one
SMILESCCc1ncnc(OC2CCN(C(=O)CN3CCN(c4ccc(F)c(F)c4)C3=O)C2)c1F
InChIInChI=1S/C21H22F3N5O3/c1-2-17-19(24)20(26-12-25-17)32-14-5-6-27(10-14)18(30)11-28-7-8-29(21(28)31)13-3-4-15(22)16(23)9-13/h3-4,9,12,14H,2,5-8,10-11H2,1H3
InChIKeyYHMLTMNJCHQKMY-UHFFFAOYSA-N
XLogP2.38
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[2-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]imidazolidin-2-one?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[2-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]imidazolidin-2-one (CID 119100491) is 1-(3,4-difluorophenyl)-3-[2-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]imidazolidin-2-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[2-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]imidazolidin-2-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[2-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]imidazolidin-2-one is CCc1ncnc(OC2CCN(C(=O)CN3CCN(c4ccc(F)c(F)c4)C3=O)C2)c1F.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[2-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]imidazolidin-2-one?
The InChIKey is YHMLTMNJCHQKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-2-17-19(24)20(26-12-25-17)32-14-5-6-27(10-14)18(30)11-28-7-8-29(21(28)31)13-3-4-15(22)16(23)9-13/h3-4,9,12,14H,2,5-8,10-11H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-3-[2-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]imidazolidin-2-one?
1-(3,4-difluorophenyl)-3-[2-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]imidazolidin-2-one has a molecular weight of 449.43 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[2-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]imidazolidin-2-one is sourced from PubChem (CID 119100491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).