3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-fluoroanilino)-6-methylpyrimidin-4-yl]methanone

C21H19FN4O — CID 109330639

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-fluoroanilino)-6-methylpyrimidin-4-yl]methanone
SMILESCc1cc(C(=O)N2CCc3ccccc3C2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C21H19FN4O/c1-14-12-19(25-21(23-14)24-18-8-6-17(22)7-9-18)20(27)26-11-10-15-4-2-3-5-16(15)13-26/h2-9,12H,10-11,13H2,1H3,(H,23,24,25)
InChIKeyBXKRWANMXQCKIN-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.87
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-fluoroanilino)-6-methylpyrimidin-4-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-fluoroanilino)-6-methylpyrimidin-4-yl]methanone (PubChem CID 109330639) has the molecular formula C21H19FN4O and a molecular weight of 362.41 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-fluoroanilino)-6-methylpyrimidin-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-fluoroanilino)-6-methylpyrimidin-4-yl]methanone
PubChem CID109330639
Molecular FormulaC21H19FN4O
Molecular Weight362.41 g/mol
Exact Mass362.15
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-fluoroanilino)-6-methylpyrimidin-4-yl]methanone
SMILESCc1cc(C(=O)N2CCc3ccccc3C2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C21H19FN4O/c1-14-12-19(25-21(23-14)24-18-8-6-17(22)7-9-18)20(27)26-11-10-15-4-2-3-5-16(15)13-26/h2-9,12H,10-11,13H2,1H3,(H,23,24,25)
InChIKeyBXKRWANMXQCKIN-UHFFFAOYSA-N
XLogP3.87
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,4-dimethylanilino)-6-methylpyrimidin-4-yl]methanone
CID 109330627
3,4-dihydro-1H-isoquinolin-2-yl-[6-methyl-2-(propylamino)pyrimidin-4-yl]methanone
CID 109318902
3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]methanone
CID 109330651
[2-(benzylamino)-6-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109327086
3,4-dihydro-1H-isoquinolin-2-yl-[6-methyl-2-(1-phenylethylamino)pyrimidin-4-yl]methanone
CID 109328004
3,4-dihydro-1H-isoquinolin-2-yl-[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]methanone
CID 109327790
3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,5-dimethylanilino)pyrimidin-4-yl]methanone
CID 109308124
[6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109371759
[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321909
[2-(4-bromoanilino)-6-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109325954
3,4-dihydro-1H-isoquinolin-2-yl-[6-methyl-2-(N-methylanilino)pyrimidin-4-yl]methanone
CID 109330622
3,4-dihydro-1H-isoquinolin-2-yl-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]methanone
CID 109305505

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-fluoroanilino)-6-methylpyrimidin-4-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-fluoroanilino)-6-methylpyrimidin-4-yl]methanone (CID 109330639) is 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-fluoroanilino)-6-methylpyrimidin-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-fluoroanilino)-6-methylpyrimidin-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-fluoroanilino)-6-methylpyrimidin-4-yl]methanone is Cc1cc(C(=O)N2CCc3ccccc3C2)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-fluoroanilino)-6-methylpyrimidin-4-yl]methanone?
The InChIKey is BXKRWANMXQCKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O/c1-14-12-19(25-21(23-14)24-18-8-6-17(22)7-9-18)20(27)26-11-10-15-4-2-3-5-16(15)13-26/h2-9,12H,10-11,13H2,1H3,(H,23,24,25).
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-fluoroanilino)-6-methylpyrimidin-4-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-fluoroanilino)-6-methylpyrimidin-4-yl]methanone has a molecular weight of 362.41 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-fluoroanilino)-6-methylpyrimidin-4-yl]methanone is sourced from PubChem (CID 109330639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).