4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one

C13H13BrN4O — CID 136979156

IUPAC4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one
SMILESNc1cccc2c1CN(c1nc[nH]c(=O)c1Br)CC2
InChIInChI=1S/C13H13BrN4O/c14-11-12(16-7-17-13(11)19)18-5-4-8-2-1-3-10(15)9(8)6-18/h1-3,7H,4-6,15H2,(H,16,17,19)
InChIKeyLUGAKZMEFFFAGG-UHFFFAOYSA-N
MW321.18 g/mol
LogP1.68
Rot. Bonds1

About 4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one

4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one (PubChem CID 136979156) has the molecular formula C13H13BrN4O and a molecular weight of 321.18 g/mol. Its IUPAC name is 4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one
PubChem CID136979156
Molecular FormulaC13H13BrN4O
Molecular Weight321.18 g/mol
Exact Mass320.03
IUPAC Name4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one
SMILESNc1cccc2c1CN(c1nc[nH]c(=O)c1Br)CC2
InChIInChI=1S/C13H13BrN4O/c14-11-12(16-7-17-13(11)19)18-5-4-8-2-1-3-10(15)9(8)6-18/h1-3,7H,4-6,15H2,(H,16,17,19)
InChIKeyLUGAKZMEFFFAGG-UHFFFAOYSA-N
XLogP1.68
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.18
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-thieno[3,2-d]pyrimidin-4-yl-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524521
2-(1-methyl-4-nitropyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 103080370
2-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524399
5-amino-4-(2,3-dihydroindol-1-yl)-1H-pyrimidin-6-one
CID 135709705
5-bromo-4-(4-hydroxy-4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136958031
5-bromo-4-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136958157
2-quinolin-4-yl-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524293
2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-bromobenzonitrile
CID 114885032
2-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524488
5-methoxy-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one
CID 137009772
2-(5-nitro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 102771509
4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carbonitrile
CID 114524411

Frequently Asked Questions

What is the IUPAC name of 4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one (CID 136979156) is 4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one is Nc1cccc2c1CN(c1nc[nH]c(=O)c1Br)CC2.
What is the InChIKey of 4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one?
The InChIKey is LUGAKZMEFFFAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O/c14-11-12(16-7-17-13(11)19)18-5-4-8-2-1-3-10(15)9(8)6-18/h1-3,7H,4-6,15H2,(H,16,17,19).
What are the key properties of 4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one?
4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one has a molecular weight of 321.18 g/mol, XLogP of 1.68, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 136979156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).