N-tert-butyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-amine

C20H28N4O2 — CID 112924589

IUPACN-tert-butyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-amine
SMILESCOc1cc2c(cc1OC)CN(c1cc(C)nc(NC(C)(C)C)n1)CC2
InChIInChI=1S/C20H28N4O2/c1-13-9-18(22-19(21-13)23-20(2,3)4)24-8-7-14-10-16(25-5)17(26-6)11-15(14)12-24/h9-11H,7-8,12H2,1-6H3,(H,21,22,23)
InChIKeyURAPKDBEFARHEI-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.58
Rot. Bonds4

About N-tert-butyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-amine

N-tert-butyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-amine (PubChem CID 112924589) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is N-tert-butyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-amine.

Molecular Properties

Compound NameN-tert-butyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-amine
PubChem CID112924589
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC NameN-tert-butyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-amine
SMILESCOc1cc2c(cc1OC)CN(c1cc(C)nc(NC(C)(C)C)n1)CC2
InChIInChI=1S/C20H28N4O2/c1-13-9-18(22-19(21-13)23-20(2,3)4)24-8-7-14-10-16(25-5)17(26-6)11-15(14)12-24/h9-11H,7-8,12H2,1-6H3,(H,21,22,23)
InChIKeyURAPKDBEFARHEI-UHFFFAOYSA-N
XLogP3.58
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.58
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-(2-methoxyethyl)-6-methylpyrimidin-2-amine
CID 112911568
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-N-prop-2-enylpyrimidin-2-amine
CID 112907954
6,7-dimethoxy-2-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 99709158
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 30636730
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]-1,2,4-triazin-3-amine
CID 112948751
2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 56816073
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidin-2-amine
CID 112899597
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N,6-dimethylpyrimidin-2-amine
CID 80767534
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-[(4-fluorophenyl)methyl]pyrimidin-2-amine
CID 112891558
1-tert-butyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]thiourea
CID 100776580
N-cyclohexyl-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine
CID 112942438

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-amine?
The IUPAC name of N-tert-butyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-amine (CID 112924589) is N-tert-butyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-amine.
What is the SMILES notation for N-tert-butyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-amine?
The canonical SMILES for N-tert-butyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-amine is COc1cc2c(cc1OC)CN(c1cc(C)nc(NC(C)(C)C)n1)CC2.
What is the InChIKey of N-tert-butyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-amine?
The InChIKey is URAPKDBEFARHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-13-9-18(22-19(21-13)23-20(2,3)4)24-8-7-14-10-16(25-5)17(26-6)11-15(14)12-24/h9-11H,7-8,12H2,1-6H3,(H,21,22,23).
What are the key properties of N-tert-butyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-amine?
N-tert-butyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-amine has a molecular weight of 356.47 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-amine is sourced from PubChem (CID 112924589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).