3-[(2-acetyl-1,3-dihydroisoindol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one

C22H18ClF2N3O3 — CID 21089148

IUPAC3-[(2-acetyl-1,3-dihydroisoindol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
SMILESCC(=O)N1Cc2ccc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)cc2C1
InChIInChI=1S/C22H18ClF2N3O3/c1-13(29)27-9-15-3-2-14(6-17(15)10-27)8-28-12-26-21(20(23)22(28)30)31-11-16-4-5-18(24)7-19(16)25/h2-7,12H,8-11H2,1H3
InChIKeyUODJZCXSFNUMIY-UHFFFAOYSA-N
MW445.85 g/mol
LogP3.66
Rot. Bonds5

About 3-[(2-acetyl-1,3-dihydroisoindol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one

3-[(2-acetyl-1,3-dihydroisoindol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one (PubChem CID 21089148) has the molecular formula C22H18ClF2N3O3 and a molecular weight of 445.85 g/mol. Its IUPAC name is 3-[(2-acetyl-1,3-dihydroisoindol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-acetyl-1,3-dihydroisoindol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
PubChem CID21089148
Molecular FormulaC22H18ClF2N3O3
Molecular Weight445.85 g/mol
Exact Mass445.10
IUPAC Name3-[(2-acetyl-1,3-dihydroisoindol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
SMILESCC(=O)N1Cc2ccc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)cc2C1
InChIInChI=1S/C22H18ClF2N3O3/c1-13(29)27-9-15-3-2-14(6-17(15)10-27)8-28-12-26-21(20(23)22(28)30)31-11-16-4-5-18(24)7-19(16)25/h2-7,12H,8-11H2,1H3
InChIKeyUODJZCXSFNUMIY-UHFFFAOYSA-N
XLogP3.66
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.85
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-acetyl-1,3-dihydroisoindol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The IUPAC name of 3-[(2-acetyl-1,3-dihydroisoindol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one (CID 21089148) is 3-[(2-acetyl-1,3-dihydroisoindol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one.
What is the SMILES notation for 3-[(2-acetyl-1,3-dihydroisoindol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The canonical SMILES for 3-[(2-acetyl-1,3-dihydroisoindol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one is CC(=O)N1Cc2ccc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)cc2C1.
What is the InChIKey of 3-[(2-acetyl-1,3-dihydroisoindol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The InChIKey is UODJZCXSFNUMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N3O3/c1-13(29)27-9-15-3-2-14(6-17(15)10-27)8-28-12-26-21(20(23)22(28)30)31-11-16-4-5-18(24)7-19(16)25/h2-7,12H,8-11H2,1H3.
What are the key properties of 3-[(2-acetyl-1,3-dihydroisoindol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
3-[(2-acetyl-1,3-dihydroisoindol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one has a molecular weight of 445.85 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-acetyl-1,3-dihydroisoindol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one is sourced from PubChem (CID 21089148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).