6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine

C22H24N4O3 — CID 112863738

IUPAC6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine
SMILESCOc1ccc(Nc2cc(N3CCc4cc(OC)c(OC)cc4C3)ncn2)cc1
InChIInChI=1S/C22H24N4O3/c1-27-18-6-4-17(5-7-18)25-21-12-22(24-14-23-21)26-9-8-15-10-19(28-2)20(29-3)11-16(15)13-26/h4-7,10-12,14H,8-9,13H2,1-3H3,(H,23,24,25)
InChIKeyJIAOQKJOJFKDPU-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.81
Rot. Bonds6

About 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine

6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine (PubChem CID 112863738) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine
PubChem CID112863738
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine
SMILESCOc1ccc(Nc2cc(N3CCc4cc(OC)c(OC)cc4C3)ncn2)cc1
InChIInChI=1S/C22H24N4O3/c1-27-18-6-4-17(5-7-18)25-21-12-22(24-14-23-21)26-9-8-15-10-19(28-2)20(29-3)11-16(15)13-26/h4-7,10-12,14H,8-9,13H2,1-3H3,(H,23,24,25)
InChIKeyJIAOQKJOJFKDPU-UHFFFAOYSA-N
XLogP3.81
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine?
The IUPAC name of 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine (CID 112863738) is 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine?
The canonical SMILES for 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine is COc1ccc(Nc2cc(N3CCc4cc(OC)c(OC)cc4C3)ncn2)cc1.
What is the InChIKey of 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine?
The InChIKey is JIAOQKJOJFKDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-27-18-6-4-17(5-7-18)25-21-12-22(24-14-23-21)26-9-8-15-10-19(28-2)20(29-3)11-16(15)13-26/h4-7,10-12,14H,8-9,13H2,1-3H3,(H,23,24,25).
What are the key properties of 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine?
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine has a molecular weight of 392.46 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 112863738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).