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

C20H16F2N4O — CID 109350839

IUPAC[6-(3,4-difluoroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc(Nc2ccc(F)c(F)c2)ncn1)N1CCc2ccccc2C1
InChIInChI=1S/C20H16F2N4O/c21-16-6-5-15(9-17(16)22)25-19-10-18(23-12-24-19)20(27)26-8-7-13-3-1-2-4-14(13)11-26/h1-6,9-10,12H,7-8,11H2,(H,23,24,25)
InChIKeyHJHOFEBUQMPUOA-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.70
Rot. Bonds3

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

[6-(3,4-difluoroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 109350839) has the molecular formula C20H16F2N4O and a molecular weight of 366.37 g/mol. Its IUPAC name is [6-(3,4-difluoroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[6-(3,4-difluoroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID109350839
Molecular FormulaC20H16F2N4O
Molecular Weight366.37 g/mol
Exact Mass366.13
IUPAC Name[6-(3,4-difluoroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc(Nc2ccc(F)c(F)c2)ncn1)N1CCc2ccccc2C1
InChIInChI=1S/C20H16F2N4O/c21-16-6-5-15(9-17(16)22)25-19-10-18(23-12-24-19)20(27)26-8-7-13-3-1-2-4-14(13)11-26/h1-6,9-10,12H,7-8,11H2,(H,23,24,25)
InChIKeyHJHOFEBUQMPUOA-UHFFFAOYSA-N
XLogP3.70
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-(4-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350790
3,4-dihydro-1H-isoquinolin-2-yl-[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]methanone
CID 109350819
azepan-1-yl-[6-(3,4-difluoroanilino)pyrimidin-4-yl]methanone
CID 109355695
methyl 3-[[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109350817
3,4-dihydro-1H-isoquinolin-2-yl-[6-(4-propan-2-yloxyanilino)pyrimidin-4-yl]methanone
CID 109350805
[6-(5-chloro-2-methylanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350792
[6-(2-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350788
[5-(3-chloro-4-fluoroanilino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109192017
(4-anilino-2-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109213775
[6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109371759
[2-(3-chloro-4-methylanilino)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109172358
3,4-dihydro-1H-isoquinolin-2-yl-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-2-pyridinyl]methanone
CID 109213841

Frequently Asked Questions

What is the IUPAC name of [6-(3,4-difluoroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [6-(3,4-difluoroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 109350839) is [6-(3,4-difluoroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [6-(3,4-difluoroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [6-(3,4-difluoroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1cc(Nc2ccc(F)c(F)c2)ncn1)N1CCc2ccccc2C1.
What is the InChIKey of [6-(3,4-difluoroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is HJHOFEBUQMPUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O/c21-16-6-5-15(9-17(16)22)25-19-10-18(23-12-24-19)20(27)26-8-7-13-3-1-2-4-14(13)11-26/h1-6,9-10,12H,7-8,11H2,(H,23,24,25).
What are the key properties of [6-(3,4-difluoroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[6-(3,4-difluoroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 366.37 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3,4-difluoroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 109350839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).