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

C23H20FN3O4 — CID 135829439

IUPAC3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one
SMILESCOc1ccc(CN2CC(c3cc(OCc4ccc(F)cc4)ncn3)=C(O)C2=O)cc1
InChIInChI=1S/C23H20FN3O4/c1-30-18-8-4-15(5-9-18)11-27-12-19(22(28)23(27)29)20-10-21(26-14-25-20)31-13-16-2-6-17(24)7-3-16/h2-10,14,28H,11-13H2,1H3
InChIKeyDMTWRSFZNBEVEV-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.51
Rot. Bonds7

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

3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one (PubChem CID 135829439) has the molecular formula C23H20FN3O4 and a molecular weight of 421.43 g/mol. Its IUPAC name is 3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one
PubChem CID135829439
Molecular FormulaC23H20FN3O4
Molecular Weight421.43 g/mol
Exact Mass421.14
IUPAC Name3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one
SMILESCOc1ccc(CN2CC(c3cc(OCc4ccc(F)cc4)ncn3)=C(O)C2=O)cc1
InChIInChI=1S/C23H20FN3O4/c1-30-18-8-4-15(5-9-18)11-27-12-19(22(28)23(27)29)20-10-21(26-14-25-20)31-13-16-2-6-17(24)7-3-16/h2-10,14,28H,11-13H2,1H3
InChIKeyDMTWRSFZNBEVEV-UHFFFAOYSA-N
XLogP3.51
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-N-methyl-2-quinazolin-4-yloxyacetamide
CID 2383493
(1R)-2-[[6-(4-ethoxy-3-fluorophenyl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 57918516
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-(2-hydroxyethyl)-2H-pyrrol-5-one
CID 135829432
3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 135829451
N-cyclohexyl-N-ethyl-2-quinazolin-4-yloxyacetamide
CID 2383243
N-[[4-[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide
CID 59174354
N-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide
CID 59174737
US10202360, Example 278
CID 132033115

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one?
The IUPAC name of 3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one (CID 135829439) is 3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one is COc1ccc(CN2CC(c3cc(OCc4ccc(F)cc4)ncn3)=C(O)C2=O)cc1.
What is the InChIKey of 3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one?
The InChIKey is DMTWRSFZNBEVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4/c1-30-18-8-4-15(5-9-18)11-27-12-19(22(28)23(27)29)20-10-21(26-14-25-20)31-13-16-2-6-17(24)7-3-16/h2-10,14,28H,11-13H2,1H3.
What are the key properties of 3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one?
3-[6-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one has a molecular weight of 421.43 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 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-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one is sourced from PubChem (CID 135829439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).