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

C21H18F2N4O — CID 109371759

IUPAC[6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1nc(Nc2c(F)cccc2F)cc(C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C21H18F2N4O/c1-13-24-18(11-19(25-13)26-20-16(22)7-4-8-17(20)23)21(28)27-10-9-14-5-2-3-6-15(14)12-27/h2-8,11H,9-10,12H2,1H3,(H,24,25,26)
InChIKeyAQIVFANAUWMXGI-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.01
Rot. Bonds3

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

[6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 109371759) has the molecular formula C21H18F2N4O and a molecular weight of 380.40 g/mol. Its IUPAC name is [6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID109371759
Molecular FormulaC21H18F2N4O
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name[6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1nc(Nc2c(F)cccc2F)cc(C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C21H18F2N4O/c1-13-24-18(11-19(25-13)26-20-16(22)7-4-8-17(20)23)21(28)27-10-9-14-5-2-3-6-15(14)12-27/h2-8,11H,9-10,12H2,1H3,(H,24,25,26)
InChIKeyAQIVFANAUWMXGI-UHFFFAOYSA-N
XLogP4.01
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]methanone
CID 109371723
[6-(4-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109371737
[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109371704
N-(2,6-difluorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine
CID 112873908
3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)methanone
CID 109365362
3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone
CID 110852429
[5-(2,6-difluoroanilino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109236119
[6-(3,4-difluoroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350839
3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-fluoroanilino)-6-methylpyrimidin-4-yl]methanone
CID 109330639
6-(2,6-difluoroanilino)-N-(3,4-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112849071
(2,6-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 890837
N-(2,6-difluorophenyl)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide
CID 109055372

Frequently Asked Questions

What is the IUPAC name of [6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 109371759) is [6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is Cc1nc(Nc2c(F)cccc2F)cc(C(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of [6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is AQIVFANAUWMXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O/c1-13-24-18(11-19(25-13)26-20-16(22)7-4-8-17(20)23)21(28)27-10-9-14-5-2-3-6-15(14)12-27/h2-8,11H,9-10,12H2,1H3,(H,24,25,26).
What are the key properties of [6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 380.40 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 109371759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).