2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-ol

C22H23FN4O — CID 18315817

IUPAC2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-ol
SMILESCc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccc(O)cc3C2C)c1C
InChIInChI=1S/C22H23FN4O/c1-13-14(2)24-22(25-18-7-5-17(23)6-8-18)26-21(13)27-11-10-16-4-9-19(28)12-20(16)15(27)3/h4-9,12,15,28H,10-11H2,1-3H3,(H,24,25,26)
InChIKeyDYXPYDSFGXASRO-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.81
Rot. Bonds3

About 2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-ol

2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-ol (PubChem CID 18315817) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-ol.

Molecular Properties

Compound Name2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-ol
PubChem CID18315817
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Name2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-ol
SMILESCc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccc(O)cc3C2C)c1C
InChIInChI=1S/C22H23FN4O/c1-13-14(2)24-22(25-18-7-5-17(23)6-8-18)26-21(13)27-11-10-16-4-9-19(28)12-20(16)15(27)3/h4-9,12,15,28H,10-11H2,1-3H3,(H,24,25,26)
InChIKeyDYXPYDSFGXASRO-UHFFFAOYSA-N
XLogP4.81
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-7-ol?
The IUPAC name of 2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-ol (CID 18315817) is 2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-ol.
What is the SMILES notation for 2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-ol?
The canonical SMILES for 2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-ol is Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccc(O)cc3C2C)c1C.
What is the InChIKey of 2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-ol?
The InChIKey is DYXPYDSFGXASRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O/c1-13-14(2)24-22(25-18-7-5-17(23)6-8-18)26-21(13)27-11-10-16-4-9-19(28)12-20(16)15(27)3/h4-9,12,15,28H,10-11H2,1-3H3,(H,24,25,26).
What are the key properties of 2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-ol?
2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-ol has a molecular weight of 378.45 g/mol, XLogP of 4.81, 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-7-ol is sourced from PubChem (CID 18315817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).