3-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one

C23H20ClF2N3O3 — CID 21089146

IUPAC3-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCC(=O)N1CCc2ccc(-n3c(C)nc(OCc4ccc(F)cc4F)c(Cl)c3=O)cc2C1
InChIInChI=1S/C23H20ClF2N3O3/c1-13-27-22(32-12-16-3-5-18(25)10-20(16)26)21(24)23(31)29(13)19-6-4-15-7-8-28(14(2)30)11-17(15)9-19/h3-6,9-10H,7-8,11-12H2,1-2H3
InChIKeyDFZYJLFQZAIXPA-UHFFFAOYSA-N
MW459.88 g/mol
LogP3.96
Rot. Bonds4

About 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one

3-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (PubChem CID 21089146) has the molecular formula C23H20ClF2N3O3 and a molecular weight of 459.88 g/mol. Its IUPAC name is 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
PubChem CID21089146
Molecular FormulaC23H20ClF2N3O3
Molecular Weight459.88 g/mol
Exact Mass459.12
IUPAC Name3-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCC(=O)N1CCc2ccc(-n3c(C)nc(OCc4ccc(F)cc4F)c(Cl)c3=O)cc2C1
InChIInChI=1S/C23H20ClF2N3O3/c1-13-27-22(32-12-16-3-5-18(25)10-20(16)26)21(24)23(31)29(13)19-6-4-15-7-8-28(14(2)30)11-17(15)9-19/h3-6,9-10H,7-8,11-12H2,1-2H3
InChIKeyDFZYJLFQZAIXPA-UHFFFAOYSA-N
XLogP3.96
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.88
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The IUPAC name of 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (CID 21089146) is 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The canonical SMILES for 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is CC(=O)N1CCc2ccc(-n3c(C)nc(OCc4ccc(F)cc4F)c(Cl)c3=O)cc2C1.
What is the InChIKey of 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The InChIKey is DFZYJLFQZAIXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N3O3/c1-13-27-22(32-12-16-3-5-18(25)10-20(16)26)21(24)23(31)29(13)19-6-4-15-7-8-28(14(2)30)11-17(15)9-19/h3-6,9-10H,7-8,11-12H2,1-2H3.
What are the key properties of 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
3-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one has a molecular weight of 459.88 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is sourced from PubChem (CID 21089146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).