5-fluoro-2-[4-[[4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzamide

C22H22FN3O4 — CID 156554438

IUPAC5-fluoro-2-[4-[[4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzamide
SMILESCC(C)OCc1nc(O)c(Cc2ccc(-c3ccc(F)cc3C(N)=O)cc2)c(=O)[nH]1
InChIInChI=1S/C22H22FN3O4/c1-12(2)30-11-19-25-21(28)18(22(29)26-19)9-13-3-5-14(6-4-13)16-8-7-15(23)10-17(16)20(24)27/h3-8,10,12H,9,11H2,1-2H3,(H2,24,27)(H2,25,26,28,29)
InChIKeyNKPJXRWKOWUDSR-UHFFFAOYSA-N
MW411.43 g/mol
LogP2.90
Rot. Bonds7

About 5-fluoro-2-[4-[[4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzamide

5-fluoro-2-[4-[[4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzamide (PubChem CID 156554438) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is 5-fluoro-2-[4-[[4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzamide.

Molecular Properties

Compound Name5-fluoro-2-[4-[[4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzamide
PubChem CID156554438
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name5-fluoro-2-[4-[[4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzamide
SMILESCC(C)OCc1nc(O)c(Cc2ccc(-c3ccc(F)cc3C(N)=O)cc2)c(=O)[nH]1
InChIInChI=1S/C22H22FN3O4/c1-12(2)30-11-19-25-21(28)18(22(29)26-19)9-13-3-5-14(6-4-13)16-8-7-15(23)10-17(16)20(24)27/h3-8,10,12H,9,11H2,1-2H3,(H2,24,27)(H2,25,26,28,29)
InChIKeyNKPJXRWKOWUDSR-UHFFFAOYSA-N
XLogP2.90
TPSA118.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-[[4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzamide?
The IUPAC name of 5-fluoro-2-[4-[[4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzamide (CID 156554438) is 5-fluoro-2-[4-[[4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzamide.
What is the SMILES notation for 5-fluoro-2-[4-[[4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzamide?
The canonical SMILES for 5-fluoro-2-[4-[[4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzamide is CC(C)OCc1nc(O)c(Cc2ccc(-c3ccc(F)cc3C(N)=O)cc2)c(=O)[nH]1.
What is the InChIKey of 5-fluoro-2-[4-[[4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzamide?
The InChIKey is NKPJXRWKOWUDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-12(2)30-11-19-25-21(28)18(22(29)26-19)9-13-3-5-14(6-4-13)16-8-7-15(23)10-17(16)20(24)27/h3-8,10,12H,9,11H2,1-2H3,(H2,24,27)(H2,25,26,28,29).
What are the key properties of 5-fluoro-2-[4-[[4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzamide?
5-fluoro-2-[4-[[4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzamide has a molecular weight of 411.43 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-[[4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 156554438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).