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

C22H24N4O3 — CID 171037359

IUPAC4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine
SMILESCOc1cccc(-c2cc(N3CCc4cc(OC)c(OC)cc4C3)nc(N)n2)c1
InChIInChI=1S/C22H24N4O3/c1-27-17-6-4-5-15(9-17)18-12-21(25-22(23)24-18)26-8-7-14-10-19(28-2)20(29-3)11-16(14)13-26/h4-6,9-12H,7-8,13H2,1-3H3,(H2,23,24,25)
InChIKeyNPOWEYVUOJZLJJ-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.31
Rot. Bonds5

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

4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine (PubChem CID 171037359) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine
PubChem CID171037359
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine
SMILESCOc1cccc(-c2cc(N3CCc4cc(OC)c(OC)cc4C3)nc(N)n2)c1
InChIInChI=1S/C22H24N4O3/c1-27-17-6-4-5-15(9-17)18-12-21(25-22(23)24-18)26-8-7-14-10-19(28-2)20(29-3)11-16(14)13-26/h4-6,9-12H,7-8,13H2,1-3H3,(H2,23,24,25)
InChIKeyNPOWEYVUOJZLJJ-UHFFFAOYSA-N
XLogP3.31
TPSA82.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine?
The IUPAC name of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine (CID 171037359) is 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine is COc1cccc(-c2cc(N3CCc4cc(OC)c(OC)cc4C3)nc(N)n2)c1.
What is the InChIKey of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine?
The InChIKey is NPOWEYVUOJZLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-27-17-6-4-5-15(9-17)18-12-21(25-22(23)24-18)26-8-7-14-10-19(28-2)20(29-3)11-16(14)13-26/h4-6,9-12H,7-8,13H2,1-3H3,(H2,23,24,25).
What are the key properties of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine?
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine has a molecular weight of 392.46 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 171037359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).