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

C22H22N4O — CID 109308122

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[2-(2,5-dimethylanilino)pyrimidin-4-yl]methanone
SMILESCc1ccc(C)c(Nc2nccc(C(=O)N3CCc4ccccc4C3)n2)c1
InChIInChI=1S/C22H22N4O/c1-15-7-8-16(2)20(13-15)25-22-23-11-9-19(24-22)21(27)26-12-10-17-5-3-4-6-18(17)14-26/h3-9,11,13H,10,12,14H2,1-2H3,(H,23,24,25)
InChIKeyVDGNZWXLZKHYID-UHFFFAOYSA-N
MW358.45 g/mol
LogP4.04
Rot. Bonds3

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

3,4-dihydro-1H-isoquinolin-2-yl-[2-(2,5-dimethylanilino)pyrimidin-4-yl]methanone (PubChem CID 109308122) 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-(2,5-dimethylanilino)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[2-(2,5-dimethylanilino)pyrimidin-4-yl]methanone
PubChem CID109308122
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[2-(2,5-dimethylanilino)pyrimidin-4-yl]methanone
SMILESCc1ccc(C)c(Nc2nccc(C(=O)N3CCc4ccccc4C3)n2)c1
InChIInChI=1S/C22H22N4O/c1-15-7-8-16(2)20(13-15)25-22-23-11-9-19(24-22)21(27)26-12-10-17-5-3-4-6-18(17)14-26/h3-9,11,13H,10,12,14H2,1-2H3,(H,23,24,25)
InChIKeyVDGNZWXLZKHYID-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-(3,5-dimethylanilino)pyrimidin-4-yl]methanone
CID 109308124
[2-(2,5-dimethylanilino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109310669
[2-(2,5-dimethylanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302591
3,4-dihydro-1H-isoquinolin-2-yl-[4-(2,4-dimethylanilino)-2-pyridinyl]methanone
CID 109213782
3,4-dihydro-1H-isoquinolin-2-yl-[6-(2,5-dimethylanilino)-3-pyridinyl]methanone
CID 109158432
3,4-dihydro-1H-isoquinolin-2-yl-[2-(1-phenylethylamino)pyrimidin-4-yl]methanone
CID 109304723
1-[4-[2-(2,4-dimethylanilino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109303170
2-(2,5-dimethylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313508
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-(3,4-dimethylanilino)-6-methylpyrimidin-4-yl]methanone
CID 109330627
[2-(2-bromo-4-methylanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109297812
[6-(5-chloro-2-methylanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350792

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2,5-dimethylanilino)pyrimidin-4-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2,5-dimethylanilino)pyrimidin-4-yl]methanone (CID 109308122) is 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2,5-dimethylanilino)pyrimidin-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2,5-dimethylanilino)pyrimidin-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2,5-dimethylanilino)pyrimidin-4-yl]methanone is Cc1ccc(C)c(Nc2nccc(C(=O)N3CCc4ccccc4C3)n2)c1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2,5-dimethylanilino)pyrimidin-4-yl]methanone?
The InChIKey is VDGNZWXLZKHYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-15-7-8-16(2)20(13-15)25-22-23-11-9-19(24-22)21(27)26-12-10-17-5-3-4-6-18(17)14-26/h3-9,11,13H,10,12,14H2,1-2H3,(H,23,24,25).
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(2,5-dimethylanilino)pyrimidin-4-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[2-(2,5-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-(2,5-dimethylanilino)pyrimidin-4-yl]methanone is sourced from PubChem (CID 109308122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).