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

C23H20ClF2N3O3 — CID 21089145

IUPAC3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
SMILESCC(=O)N1CCc2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc2C1
InChIInChI=1S/C23H20ClF2N3O3/c1-14(30)28-7-6-16-8-15(2-3-17(16)11-28)10-29-13-27-22(21(24)23(29)31)32-12-18-4-5-19(25)9-20(18)26/h2-5,8-9,13H,6-7,10-12H2,1H3
InChIKeyPIZAFMHYXTWTNK-UHFFFAOYSA-N
MW459.88 g/mol
LogP3.71
Rot. Bonds5

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

3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one (PubChem CID 21089145) 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-6-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
PubChem CID21089145
Molecular FormulaC23H20ClF2N3O3
Molecular Weight459.88 g/mol
Exact Mass459.12
IUPAC Name3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
SMILESCC(=O)N1CCc2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc2C1
InChIInChI=1S/C23H20ClF2N3O3/c1-14(30)28-7-6-16-8-15(2-3-17(16)11-28)10-29-13-27-22(21(24)23(29)31)32-12-18-4-5-19(25)9-20(18)26/h2-5,8-9,13H,6-7,10-12H2,1H3
InChIKeyPIZAFMHYXTWTNK-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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Frequently Asked Questions

What is the IUPAC name of 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The IUPAC name of 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one (CID 21089145) is 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-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-6-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The canonical SMILES for 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one is CC(=O)N1CCc2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc2C1.
What is the InChIKey of 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The InChIKey is PIZAFMHYXTWTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N3O3/c1-14(30)28-7-6-16-8-15(2-3-17(16)11-28)10-29-13-27-22(21(24)23(29)31)32-12-18-4-5-19(25)9-20(18)26/h2-5,8-9,13H,6-7,10-12H2,1H3.
What are the key properties of 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-6-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-6-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one is sourced from PubChem (CID 21089145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).