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

C23H26ClFN4 — CID 18921674

IUPACN-(4-fluoro-2-methylphenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride
SMILESCc1cc(F)ccc1Nc1nc(C)c(C)c(N2CCc3ccccc3C2C)n1.Cl
InChIInChI=1S/C23H25FN4.ClH/c1-14-13-19(24)9-10-21(14)26-23-25-16(3)15(2)22(27-23)28-12-11-18-7-5-6-8-20(18)17(28)4;/h5-10,13,17H,11-12H2,1-4H3,(H,25,26,27);1H
InChIKeyBXNVFOGXPBEILX-UHFFFAOYSA-N
MW412.94 g/mol
LogP5.83
Rot. Bonds3

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

N-(4-fluoro-2-methylphenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride (PubChem CID 18921674) has the molecular formula C23H26ClFN4 and a molecular weight of 412.94 g/mol. Its IUPAC name is N-(4-fluoro-2-methylphenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound NameN-(4-fluoro-2-methylphenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride
PubChem CID18921674
Molecular FormulaC23H26ClFN4
Molecular Weight412.94 g/mol
Exact Mass412.18
IUPAC NameN-(4-fluoro-2-methylphenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride
SMILESCc1cc(F)ccc1Nc1nc(C)c(C)c(N2CCc3ccccc3C2C)n1.Cl
InChIInChI=1S/C23H25FN4.ClH/c1-14-13-19(24)9-10-21(14)26-23-25-16(3)15(2)22(27-23)28-12-11-18-7-5-6-8-20(18)17(28)4;/h5-10,13,17H,11-12H2,1-4H3,(H,25,26,27);1H
InChIKeyBXNVFOGXPBEILX-UHFFFAOYSA-N
XLogP5.83
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.94
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-methylphenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride?
The IUPAC name of N-(4-fluoro-2-methylphenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride (CID 18921674) is N-(4-fluoro-2-methylphenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride.
What is the SMILES notation for N-(4-fluoro-2-methylphenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride?
The canonical SMILES for N-(4-fluoro-2-methylphenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride is Cc1cc(F)ccc1Nc1nc(C)c(C)c(N2CCc3ccccc3C2C)n1.Cl.
What is the InChIKey of N-(4-fluoro-2-methylphenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride?
The InChIKey is BXNVFOGXPBEILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4.ClH/c1-14-13-19(24)9-10-21(14)26-23-25-16(3)15(2)22(27-23)28-12-11-18-7-5-6-8-20(18)17(28)4;/h5-10,13,17H,11-12H2,1-4H3,(H,25,26,27);1H.
What are the key properties of N-(4-fluoro-2-methylphenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride?
N-(4-fluoro-2-methylphenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride has a molecular weight of 412.94 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-methylphenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 18921674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).