2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol;hydrochloride

C22H24ClFN4O — CID 18315831

IUPAC2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol;hydrochloride
SMILESCc1nc(Nc2ccc(F)cc2)nc(N2CCc3cc(O)ccc3C2C)c1C.Cl
InChIInChI=1S/C22H23FN4O.ClH/c1-13-14(2)24-22(25-18-6-4-17(23)5-7-18)26-21(13)27-11-10-16-12-19(28)8-9-20(16)15(27)3;/h4-9,12,15,28H,10-11H2,1-3H3,(H,24,25,26);1H
InChIKeyAQNGIUPWBFBBQQ-UHFFFAOYSA-N
MW414.91 g/mol
LogP5.23
Rot. Bonds3

About 2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol;hydrochloride

2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol;hydrochloride (PubChem CID 18315831) has the molecular formula C22H24ClFN4O and a molecular weight of 414.91 g/mol. Its IUPAC name is 2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol;hydrochloride.

Molecular Properties

Compound Name2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol;hydrochloride
PubChem CID18315831
Molecular FormulaC22H24ClFN4O
Molecular Weight414.91 g/mol
Exact Mass414.16
IUPAC Name2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol;hydrochloride
SMILESCc1nc(Nc2ccc(F)cc2)nc(N2CCc3cc(O)ccc3C2C)c1C.Cl
InChIInChI=1S/C22H23FN4O.ClH/c1-13-14(2)24-22(25-18-6-4-17(23)5-7-18)26-21(13)27-11-10-16-12-19(28)8-9-20(16)15(27)3;/h4-9,12,15,28H,10-11H2,1-3H3,(H,24,25,26);1H
InChIKeyAQNGIUPWBFBBQQ-UHFFFAOYSA-N
XLogP5.23
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.91
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol;hydrochloride?
The IUPAC name of 2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol;hydrochloride (CID 18315831) is 2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol;hydrochloride.
What is the SMILES notation for 2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol;hydrochloride?
The canonical SMILES for 2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol;hydrochloride is Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3cc(O)ccc3C2C)c1C.Cl.
What is the InChIKey of 2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol;hydrochloride?
The InChIKey is AQNGIUPWBFBBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O.ClH/c1-13-14(2)24-22(25-18-6-4-17(23)5-7-18)26-21(13)27-11-10-16-12-19(28)8-9-20(16)15(27)3;/h4-9,12,15,28H,10-11H2,1-3H3,(H,24,25,26);1H.
What are the key properties of 2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol;hydrochloride?
2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol;hydrochloride has a molecular weight of 414.91 g/mol, XLogP of 5.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol;hydrochloride is sourced from PubChem (CID 18315831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).