7-(3-fluorophenyl)-5-[4-(2-methoxyethoxy)phenyl]-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one

C21H22FN3O3 — CID 169489844

IUPAC7-(3-fluorophenyl)-5-[4-(2-methoxyethoxy)phenyl]-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOCCOc1ccc(C2=CN(c3cccc(F)c3)C3NCNC(=O)C23)cc1
InChIInChI=1S/C21H22FN3O3/c1-27-9-10-28-17-7-5-14(6-8-17)18-12-25(16-4-2-3-15(22)11-16)20-19(18)21(26)24-13-23-20/h2-8,11-12,19-20,23H,9-10,13H2,1H3,(H,24,26)
InChIKeyXFGULZDLZSOIFQ-UHFFFAOYSA-N
MW383.42 g/mol
LogP2.33
Rot. Bonds6

About 7-(3-fluorophenyl)-5-[4-(2-methoxyethoxy)phenyl]-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one

7-(3-fluorophenyl)-5-[4-(2-methoxyethoxy)phenyl]-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 169489844) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 7-(3-fluorophenyl)-5-[4-(2-methoxyethoxy)phenyl]-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(3-fluorophenyl)-5-[4-(2-methoxyethoxy)phenyl]-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID169489844
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name7-(3-fluorophenyl)-5-[4-(2-methoxyethoxy)phenyl]-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOCCOc1ccc(C2=CN(c3cccc(F)c3)C3NCNC(=O)C23)cc1
InChIInChI=1S/C21H22FN3O3/c1-27-9-10-28-17-7-5-14(6-8-17)18-12-25(16-4-2-3-15(22)11-16)20-19(18)21(26)24-13-23-20/h2-8,11-12,19-20,23H,9-10,13H2,1H3,(H,24,26)
InChIKeyXFGULZDLZSOIFQ-UHFFFAOYSA-N
XLogP2.33
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Bms-986235
CID 122583088
1-[(3S,4R)-4-(3-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 118132817
1-(4-fluorophenyl)-3-[(3S,4R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 118132866
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3-fluorophenyl)urea
CID 118132868
1-[(3S,4R)-4-(2,5-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 118132901
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 122583076
1-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 122583126
5-(4-Ethoxybenzyl)-1-(4-ethylphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 585034
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(2-fluorophenyl)urea
CID 122582886
1-[(3S,4R)-4-(4-ethoxy-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 122582973
US10265310, Example 54
CID 134347548
Piperidine-1,3-dicarboxylic acid 1-benzylamide 3-[(2-ethoxy-phenyl)-amide]
CID 647112

Frequently Asked Questions

What is the IUPAC name of 7-(3-fluorophenyl)-5-[4-(2-methoxyethoxy)phenyl]-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(3-fluorophenyl)-5-[4-(2-methoxyethoxy)phenyl]-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one (CID 169489844) is 7-(3-fluorophenyl)-5-[4-(2-methoxyethoxy)phenyl]-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(3-fluorophenyl)-5-[4-(2-methoxyethoxy)phenyl]-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(3-fluorophenyl)-5-[4-(2-methoxyethoxy)phenyl]-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one is COCCOc1ccc(C2=CN(c3cccc(F)c3)C3NCNC(=O)C23)cc1.
What is the InChIKey of 7-(3-fluorophenyl)-5-[4-(2-methoxyethoxy)phenyl]-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is XFGULZDLZSOIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-27-9-10-28-17-7-5-14(6-8-17)18-12-25(16-4-2-3-15(22)11-16)20-19(18)21(26)24-13-23-20/h2-8,11-12,19-20,23H,9-10,13H2,1H3,(H,24,26).
What are the key properties of 7-(3-fluorophenyl)-5-[4-(2-methoxyethoxy)phenyl]-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one?
7-(3-fluorophenyl)-5-[4-(2-methoxyethoxy)phenyl]-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 383.42 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluorophenyl)-5-[4-(2-methoxyethoxy)phenyl]-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 169489844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).