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

C22H22N4O — CID 109327086

IUPAC[2-(benzylamino)-6-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1cc(C(=O)N2CCc3ccccc3C2)nc(NCc2ccccc2)n1
InChIInChI=1S/C22H22N4O/c1-16-13-20(25-22(24-16)23-14-17-7-3-2-4-8-17)21(27)26-12-11-18-9-5-6-10-19(18)15-26/h2-10,13H,11-12,14-15H2,1H3,(H,23,24,25)
InChIKeyMNKAVUVYAOWIJY-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.60
Rot. Bonds4

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

[2-(benzylamino)-6-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 109327086) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is [2-(benzylamino)-6-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[2-(benzylamino)-6-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID109327086
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name[2-(benzylamino)-6-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1cc(C(=O)N2CCc3ccccc3C2)nc(NCc2ccccc2)n1
InChIInChI=1S/C22H22N4O/c1-16-13-20(25-22(24-16)23-14-17-7-3-2-4-8-17)21(27)26-12-11-18-9-5-6-10-19(18)15-26/h2-10,13H,11-12,14-15H2,1H3,(H,23,24,25)
InChIKeyMNKAVUVYAOWIJY-UHFFFAOYSA-N
XLogP3.60
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[6-methyl-2-(propylamino)pyrimidin-4-yl]methanone
CID 109318902
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-[2-(3,4-dimethylanilino)-6-methylpyrimidin-4-yl]methanone
CID 109330627
3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-fluoroanilino)-6-methylpyrimidin-4-yl]methanone
CID 109330639
3,4-dihydro-1H-isoquinolin-2-yl-[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]methanone
CID 109330651
[2-(benzylamino)-6-methylpyrimidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109327103
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
1-[4-[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109326662
[2-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109325870
[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109322449

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-6-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [2-(benzylamino)-6-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 109327086) is [2-(benzylamino)-6-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [2-(benzylamino)-6-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [2-(benzylamino)-6-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is Cc1cc(C(=O)N2CCc3ccccc3C2)nc(NCc2ccccc2)n1.
What is the InChIKey of [2-(benzylamino)-6-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is MNKAVUVYAOWIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-16-13-20(25-22(24-16)23-14-17-7-3-2-4-8-17)21(27)26-12-11-18-9-5-6-10-19(18)15-26/h2-10,13H,11-12,14-15H2,1H3,(H,23,24,25).
What are the key properties of [2-(benzylamino)-6-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[2-(benzylamino)-6-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 358.45 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-6-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 109327086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).