N-(1,3-benzodioxol-5-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine

C21H20N4O2 — CID 112873895

IUPACN-(1,3-benzodioxol-5-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine
SMILESCc1nc(Nc2ccc3c(c2)OCO3)cc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C21H20N4O2/c1-14-22-20(24-17-6-7-18-19(10-17)27-13-26-18)11-21(23-14)25-9-8-15-4-2-3-5-16(15)12-25/h2-7,10-11H,8-9,12-13H2,1H3,(H,22,23,24)
InChIKeyIITSJMBKZUFLEQ-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.82
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine

N-(1,3-benzodioxol-5-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine (PubChem CID 112873895) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine
PubChem CID112873895
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC NameN-(1,3-benzodioxol-5-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine
SMILESCc1nc(Nc2ccc3c(c2)OCO3)cc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C21H20N4O2/c1-14-22-20(24-17-6-7-18-19(10-17)27-13-26-18)11-21(23-14)25-9-8-15-4-2-3-5-16(15)12-25/h2-7,10-11H,8-9,12-13H2,1H3,(H,22,23,24)
InChIKeyIITSJMBKZUFLEQ-UHFFFAOYSA-N
XLogP3.82
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,5-dimethylphenyl)-2-methylpyrimidin-4-amine
CID 112873848
1-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine
CID 112873889
N-(2-bromophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine
CID 112873893
N-(2,6-difluorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine
CID 112873908
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-2-methylpyrimidin-4-amine
CID 80767695
N-tert-butyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine
CID 112873827
4-N-(1,3-benzodioxol-5-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine
CID 22542124
4-N-(1,3-benzodioxol-5-yl)-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80759901
2-(6-chloro-2-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 62483560
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-dimethylphenyl)-6-methylpyrimidin-4-amine
CID 112920457
6-N-(1,3-benzodioxol-5-yl)-4-N-tert-butyl-2-methylpyrimidine-4,6-diamine
CID 112875985
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 112870536

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine (CID 112873895) is N-(1,3-benzodioxol-5-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine is Cc1nc(Nc2ccc3c(c2)OCO3)cc(N2CCc3ccccc3C2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine?
The InChIKey is IITSJMBKZUFLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-14-22-20(24-17-6-7-18-19(10-17)27-13-26-18)11-21(23-14)25-9-8-15-4-2-3-5-16(15)12-25/h2-7,10-11H,8-9,12-13H2,1H3,(H,22,23,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine?
N-(1,3-benzodioxol-5-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine has a molecular weight of 360.42 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine is sourced from PubChem (CID 112873895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).