6-bromo-4-methyl-4-(pyrimidin-5-ylmethyl)-1,2-dihydroisoquinolin-3-one

C15H14BrN3O — CID 58296528

IUPAC6-bromo-4-methyl-4-(pyrimidin-5-ylmethyl)-1,2-dihydroisoquinolin-3-one
SMILESCC1(Cc2cncnc2)C(=O)NCc2ccc(Br)cc21
InChIInChI=1S/C15H14BrN3O/c1-15(5-10-6-17-9-18-7-10)13-4-12(16)3-2-11(13)8-19-14(15)20/h2-4,6-7,9H,5,8H2,1H3,(H,19,20)
InChIKeyIKWPRHZFPHJTCF-UHFFFAOYSA-N
MW332.20 g/mol
LogP2.37
Rot. Bonds2

About 6-bromo-4-methyl-4-(pyrimidin-5-ylmethyl)-1,2-dihydroisoquinolin-3-one

6-bromo-4-methyl-4-(pyrimidin-5-ylmethyl)-1,2-dihydroisoquinolin-3-one (PubChem CID 58296528) has the molecular formula C15H14BrN3O and a molecular weight of 332.20 g/mol. Its IUPAC name is 6-bromo-4-methyl-4-(pyrimidin-5-ylmethyl)-1,2-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name6-bromo-4-methyl-4-(pyrimidin-5-ylmethyl)-1,2-dihydroisoquinolin-3-one
PubChem CID58296528
Molecular FormulaC15H14BrN3O
Molecular Weight332.20 g/mol
Exact Mass331.03
IUPAC Name6-bromo-4-methyl-4-(pyrimidin-5-ylmethyl)-1,2-dihydroisoquinolin-3-one
SMILESCC1(Cc2cncnc2)C(=O)NCc2ccc(Br)cc21
InChIInChI=1S/C15H14BrN3O/c1-15(5-10-6-17-9-18-7-10)13-4-12(16)3-2-11(13)8-19-14(15)20/h2-4,6-7,9H,5,8H2,1H3,(H,19,20)
InChIKeyIKWPRHZFPHJTCF-UHFFFAOYSA-N
XLogP2.37
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-methyl-4-(pyrimidin-5-ylmethyl)-1,2-dihydroisoquinolin-3-one?
The IUPAC name of 6-bromo-4-methyl-4-(pyrimidin-5-ylmethyl)-1,2-dihydroisoquinolin-3-one (CID 58296528) is 6-bromo-4-methyl-4-(pyrimidin-5-ylmethyl)-1,2-dihydroisoquinolin-3-one.
What is the SMILES notation for 6-bromo-4-methyl-4-(pyrimidin-5-ylmethyl)-1,2-dihydroisoquinolin-3-one?
The canonical SMILES for 6-bromo-4-methyl-4-(pyrimidin-5-ylmethyl)-1,2-dihydroisoquinolin-3-one is CC1(Cc2cncnc2)C(=O)NCc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-4-methyl-4-(pyrimidin-5-ylmethyl)-1,2-dihydroisoquinolin-3-one?
The InChIKey is IKWPRHZFPHJTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O/c1-15(5-10-6-17-9-18-7-10)13-4-12(16)3-2-11(13)8-19-14(15)20/h2-4,6-7,9H,5,8H2,1H3,(H,19,20).
What are the key properties of 6-bromo-4-methyl-4-(pyrimidin-5-ylmethyl)-1,2-dihydroisoquinolin-3-one?
6-bromo-4-methyl-4-(pyrimidin-5-ylmethyl)-1,2-dihydroisoquinolin-3-one has a molecular weight of 332.20 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-methyl-4-(pyrimidin-5-ylmethyl)-1,2-dihydroisoquinolin-3-one is sourced from PubChem (CID 58296528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).