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

C20H28N4O2 — CID 112899597

IUPAC4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidin-2-amine
SMILESCOc1cc2c(cc1OC)CN(c1ccnc(NCCC(C)C)n1)CC2
InChIInChI=1S/C20H28N4O2/c1-14(2)5-8-21-20-22-9-6-19(23-20)24-10-7-15-11-17(25-3)18(26-4)12-16(15)13-24/h6,9,11-12,14H,5,7-8,10,13H2,1-4H3,(H,21,22,23)
InChIKeyYAOZBYAYGFWGAI-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.51
Rot. Bonds7

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

4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidin-2-amine (PubChem CID 112899597) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidin-2-amine
PubChem CID112899597
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidin-2-amine
SMILESCOc1cc2c(cc1OC)CN(c1ccnc(NCCC(C)C)n1)CC2
InChIInChI=1S/C20H28N4O2/c1-14(2)5-8-21-20-22-9-6-19(23-20)24-10-7-15-11-17(25-3)18(26-4)12-16(15)13-24/h6,9,11-12,14H,5,7-8,10,13H2,1-4H3,(H,21,22,23)
InChIKeyYAOZBYAYGFWGAI-UHFFFAOYSA-N
XLogP3.51
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine
CID 112891558
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone
CID 109311178
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-5-methyl-1,2-oxazol-3-amine
CID 112899634
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)pyrimidin-2-amine
CID 112899619
N-(3,4-difluorophenyl)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine
CID 112899633
4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methylbutyl)pyrimidin-2-amine
CID 112900262
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpyrimidin-2-amine
CID 112899186
6,7-dimethoxy-2-(2-pyrrolidin-1-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 112884051
3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]benzonitrile
CID 112899630
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)pyrimidin-2-amine
CID 112885872
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)-6-methylpyrimidin-2-amine
CID 112911568
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)pyrimidin-2-amine
CID 112886203

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidin-2-amine?
The IUPAC name of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidin-2-amine (CID 112899597) is 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidin-2-amine?
The canonical SMILES for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidin-2-amine is COc1cc2c(cc1OC)CN(c1ccnc(NCCC(C)C)n1)CC2.
What is the InChIKey of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidin-2-amine?
The InChIKey is YAOZBYAYGFWGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-14(2)5-8-21-20-22-9-6-19(23-20)24-10-7-15-11-17(25-3)18(26-4)12-16(15)13-24/h6,9,11-12,14H,5,7-8,10,13H2,1-4H3,(H,21,22,23).
What are the key properties of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidin-2-amine?
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidin-2-amine has a molecular weight of 356.47 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidin-2-amine is sourced from PubChem (CID 112899597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).