3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,5-dimethylanilino)pyrimidin-4-yl]methanone

C22H22N4O — CID 109308124

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,5-dimethylanilino)pyrimidin-4-yl]methanone
SMILESCc1cc(C)cc(Nc2nccc(C(=O)N3CCc4ccccc4C3)n2)c1
InChIInChI=1S/C22H22N4O/c1-15-11-16(2)13-19(12-15)24-22-23-9-7-20(25-22)21(27)26-10-8-17-5-3-4-6-18(17)14-26/h3-7,9,11-13H,8,10,14H2,1-2H3,(H,23,24,25)
InChIKeyUOISZXNUCNCJNY-UHFFFAOYSA-N
MW358.45 g/mol
LogP4.04
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,5-dimethylanilino)pyrimidin-4-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,5-dimethylanilino)pyrimidin-4-yl]methanone (PubChem CID 109308124) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,5-dimethylanilino)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,5-dimethylanilino)pyrimidin-4-yl]methanone
PubChem CID109308124
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,5-dimethylanilino)pyrimidin-4-yl]methanone
SMILESCc1cc(C)cc(Nc2nccc(C(=O)N3CCc4ccccc4C3)n2)c1
InChIInChI=1S/C22H22N4O/c1-15-11-16(2)13-19(12-15)24-22-23-9-7-20(25-22)21(27)26-10-8-17-5-3-4-6-18(17)14-26/h3-7,9,11-13H,8,10,14H2,1-2H3,(H,23,24,25)
InChIKeyUOISZXNUCNCJNY-UHFFFAOYSA-N
XLogP4.04
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[2-(2,5-dimethylanilino)pyrimidin-4-yl]methanone
CID 109308122
3,4-dihydro-1H-isoquinolin-2-yl-[5-(3,5-dimethylanilino)pyrazin-2-yl]methanone
CID 109284060
3,4-dihydro-1H-isoquinolin-2-yl-[2-(1-phenylethylamino)pyrimidin-4-yl]methanone
CID 109304723
3,4-dihydro-1H-isoquinolin-2-yl-[6-(3,5-dimethylanilino)-3-pyridinyl]methanone
CID 109158434
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-[2-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]methanone
CID 109308091
3,4-dihydro-1H-isoquinolin-2-yl-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]methanone
CID 109305505
3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-fluoroanilino)-6-methylpyrimidin-4-yl]methanone
CID 109330639
(4-anilino-2-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109213775
3,4-dihydro-1H-isoquinolin-2-yl-[4-(2,4-dimethylanilino)-2-pyridinyl]methanone
CID 109213782
[4-(2-anilinopyrimidin-4-yl)-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 91899236
[2-(3-methylanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299212

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,5-dimethylanilino)pyrimidin-4-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,5-dimethylanilino)pyrimidin-4-yl]methanone (CID 109308124) is 3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,5-dimethylanilino)pyrimidin-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,5-dimethylanilino)pyrimidin-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,5-dimethylanilino)pyrimidin-4-yl]methanone is Cc1cc(C)cc(Nc2nccc(C(=O)N3CCc4ccccc4C3)n2)c1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,5-dimethylanilino)pyrimidin-4-yl]methanone?
The InChIKey is UOISZXNUCNCJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-15-11-16(2)13-19(12-15)24-22-23-9-7-20(25-22)21(27)26-10-8-17-5-3-4-6-18(17)14-26/h3-7,9,11-13H,8,10,14H2,1-2H3,(H,23,24,25).
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,5-dimethylanilino)pyrimidin-4-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,5-dimethylanilino)pyrimidin-4-yl]methanone has a molecular weight of 358.45 g/mol, XLogP of 4.04, 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-(3,5-dimethylanilino)pyrimidin-4-yl]methanone is sourced from PubChem (CID 109308124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).