3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one

C17H16FN3O4 — CID 135829432

IUPAC3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one
SMILESO=C1C(O)=C(c2cc(OCc3ccc(F)cc3)ncn2)CN1CCO
InChIInChI=1S/C17H16FN3O4/c18-12-3-1-11(2-4-12)9-25-15-7-14(19-10-20-15)13-8-21(5-6-22)17(24)16(13)23/h1-4,7,10,22-23H,5-6,8-9H2
InChIKeyIBCOWZSHLXNUIH-UHFFFAOYSA-N
MW345.33 g/mol
LogP1.30
Rot. Bonds6

About 3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one

3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one (PubChem CID 135829432) has the molecular formula C17H16FN3O4 and a molecular weight of 345.33 g/mol. Its IUPAC name is 3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one
PubChem CID135829432
Molecular FormulaC17H16FN3O4
Molecular Weight345.33 g/mol
Exact Mass345.11
IUPAC Name3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one
SMILESO=C1C(O)=C(c2cc(OCc3ccc(F)cc3)ncn2)CN1CCO
InChIInChI=1S/C17H16FN3O4/c18-12-3-1-11(2-4-12)9-25-15-7-14(19-10-20-15)13-8-21(5-6-22)17(24)16(13)23/h1-4,7,10,22-23H,5-6,8-9H2
InChIKeyIBCOWZSHLXNUIH-UHFFFAOYSA-N
XLogP1.30
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-methyl-2H-pyrrol-5-one
CID 135432912
3-[6-[(4-Fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1,2-dihydropyrrol-5-one
CID 135750260
3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-isopropyl-2H-pyrrol-5-one
CID 135829409
3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 135829411
3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 135829439
3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 135829451
2-(4-Fluorophenoxy)-1-[3-(2-phenylpyrimidin-4-YL)piperidin-1-YL]ethan-1-one
CID 53137582
2-{[2-(4-Fluorophenyl)-6-methylpyrimidin-4-YL]oxy}-1-(4-methylpiperidin-1-YL)ethan-1-one
CID 53001395
2-[2-(4-Fluorophenyl)-6-methylpyrimidin-4-yl]oxy-1-pyrrolidin-1-ylethanone
CID 53037918
2-{[2-(4-Fluorophenyl)-6-methylpyrimidin-4-YL]oxy}-1-(piperidin-1-YL)ethan-1-one
CID 53037919
2-[2-(4-Fluorophenyl)-6-methylpyrimidin-4-yl]oxy-1-(3-methylpiperidin-1-yl)ethanone
CID 53136933
(Z)-3-(6-benzyloxypyrimidin-4-yl)-2-hydroxy-prop-2-enoic acid
CID 135463449

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one?
The IUPAC name of 3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one (CID 135829432) is 3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one is O=C1C(O)=C(c2cc(OCc3ccc(F)cc3)ncn2)CN1CCO.
What is the InChIKey of 3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one?
The InChIKey is IBCOWZSHLXNUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O4/c18-12-3-1-11(2-4-12)9-25-15-7-14(19-10-20-15)13-8-21(5-6-22)17(24)16(13)23/h1-4,7,10,22-23H,5-6,8-9H2.
What are the key properties of 3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one?
3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one has a molecular weight of 345.33 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 135829432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).