2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-N-(2-methylphenyl)pyrimidin-4-amine;hydrochloride

C22H25ClN4 — CID 18921802

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-N-(2-methylphenyl)pyrimidin-4-amine;hydrochloride
SMILESCc1ccccc1Nc1nc(N2CCc3ccccc3C2)nc(C)c1C.Cl
InChIInChI=1S/C22H24N4.ClH/c1-15-8-4-7-11-20(15)24-21-16(2)17(3)23-22(25-21)26-13-12-18-9-5-6-10-19(18)14-26;/h4-11H,12-14H2,1-3H3,(H,23,24,25);1H
InChIKeyCEUSAXMOZDAURD-UHFFFAOYSA-N
MW380.92 g/mol
LogP5.13
Rot. Bonds3

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-N-(2-methylphenyl)pyrimidin-4-amine;hydrochloride

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-N-(2-methylphenyl)pyrimidin-4-amine;hydrochloride (PubChem CID 18921802) has the molecular formula C22H25ClN4 and a molecular weight of 380.92 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-N-(2-methylphenyl)pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-N-(2-methylphenyl)pyrimidin-4-amine;hydrochloride
PubChem CID18921802
Molecular FormulaC22H25ClN4
Molecular Weight380.92 g/mol
Exact Mass380.18
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-N-(2-methylphenyl)pyrimidin-4-amine;hydrochloride
SMILESCc1ccccc1Nc1nc(N2CCc3ccccc3C2)nc(C)c1C.Cl
InChIInChI=1S/C22H24N4.ClH/c1-15-8-4-7-11-20(15)24-21-16(2)17(3)23-22(25-21)26-13-12-18-9-5-6-10-19(18)14-26;/h4-11H,12-14H2,1-3H3,(H,23,24,25);1H
InChIKeyCEUSAXMOZDAURD-UHFFFAOYSA-N
XLogP5.13
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.92
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-N-(2-methylphenyl)pyrimidin-4-amine;hydrochloride?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-N-(2-methylphenyl)pyrimidin-4-amine;hydrochloride (CID 18921802) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-N-(2-methylphenyl)pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-N-(2-methylphenyl)pyrimidin-4-amine;hydrochloride?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-N-(2-methylphenyl)pyrimidin-4-amine;hydrochloride is Cc1ccccc1Nc1nc(N2CCc3ccccc3C2)nc(C)c1C.Cl.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-N-(2-methylphenyl)pyrimidin-4-amine;hydrochloride?
The InChIKey is CEUSAXMOZDAURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4.ClH/c1-15-8-4-7-11-20(15)24-21-16(2)17(3)23-22(25-21)26-13-12-18-9-5-6-10-19(18)14-26;/h4-11H,12-14H2,1-3H3,(H,23,24,25);1H.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-N-(2-methylphenyl)pyrimidin-4-amine;hydrochloride?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-N-(2-methylphenyl)pyrimidin-4-amine;hydrochloride has a molecular weight of 380.92 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-N-(2-methylphenyl)pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 18921802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).