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

C23H20ClF2N3O3 — CID 21089143

IUPAC3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
SMILESCC(=O)N1CCc2c(cccc2Cn2cnc(OCc3ccc(F)cc3F)c(Cl)c2=O)C1
InChIInChI=1S/C23H20ClF2N3O3/c1-14(30)28-8-7-19-15(10-28)3-2-4-16(19)11-29-13-27-22(21(24)23(29)31)32-12-17-5-6-18(25)9-20(17)26/h2-6,9,13H,7-8,10-12H2,1H3
InChIKeyOVVHTFUJNGNRCZ-UHFFFAOYSA-N
MW459.88 g/mol
LogP3.71
Rot. Bonds5

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

3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one (PubChem CID 21089143) 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-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
PubChem CID21089143
Molecular FormulaC23H20ClF2N3O3
Molecular Weight459.88 g/mol
Exact Mass459.12
IUPAC Name3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
SMILESCC(=O)N1CCc2c(cccc2Cn2cnc(OCc3ccc(F)cc3F)c(Cl)c2=O)C1
InChIInChI=1S/C23H20ClF2N3O3/c1-14(30)28-8-7-19-15(10-28)3-2-4-16(19)11-29-13-27-22(21(24)23(29)31)32-12-17-5-6-18(25)9-20(17)26/h2-6,9,13H,7-8,10-12H2,1H3
InChIKeyOVVHTFUJNGNRCZ-UHFFFAOYSA-N
XLogP3.71
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.88
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-(2,4-difluoro-benzyloxy)-1-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-1H-pyridin-2-one
CID 11292964
3-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089144
3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089145
3-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089146
3-[(2-Acetyl-1,3-dihydroisoindol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089148
6-[(4-Fluorophenyl)methoxy]-3-[(3-fluorophenyl)methyl]-5-methylpyrimidin-4-one
CID 21089189
6-[(4-Fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]pyrimidin-4-one
CID 21089220
5-[[5-Chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-dihydroisoindole-2-carboxamide
CID 21089500
5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 21089536
5-Bromo-3-[(3-fluorophenyl)methyl]-6-[(2-methylphenyl)methoxy]pyrimidin-4-one
CID 21089581
5-Bromo-3-[(3-fluorophenyl)methyl]-6-[(3-methylphenyl)methoxy]pyrimidin-4-one
CID 21089589
5-Bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-one
CID 21089664

Frequently Asked Questions

What is the IUPAC name of 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The IUPAC name of 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one (CID 21089143) is 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one.
What is the SMILES notation for 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The canonical SMILES for 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one is CC(=O)N1CCc2c(cccc2Cn2cnc(OCc3ccc(F)cc3F)c(Cl)c2=O)C1.
What is the InChIKey of 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The InChIKey is OVVHTFUJNGNRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N3O3/c1-14(30)28-8-7-19-15(10-28)3-2-4-16(19)11-29-13-27-22(21(24)23(29)31)32-12-17-5-6-18(25)9-20(17)26/h2-6,9,13H,7-8,10-12H2,1H3.
What are the key properties of 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one has a molecular weight of 459.88 g/mol, XLogP of 3.71, 5 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-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one is sourced from PubChem (CID 21089143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).