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

C22H22N4O — CID 109304723

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[2-(1-phenylethylamino)pyrimidin-4-yl]methanone
SMILESCC(Nc1nccc(C(=O)N2CCc3ccccc3C2)n1)c1ccccc1
InChIInChI=1S/C22H22N4O/c1-16(17-7-3-2-4-8-17)24-22-23-13-11-20(25-22)21(27)26-14-12-18-9-5-6-10-19(18)15-26/h2-11,13,16H,12,14-15H2,1H3,(H,23,24,25)
InChIKeyRTTDYDWGZSSJCY-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.85
Rot. Bonds4

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

3,4-dihydro-1H-isoquinolin-2-yl-[2-(1-phenylethylamino)pyrimidin-4-yl]methanone (PubChem CID 109304723) 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-(1-phenylethylamino)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[2-(1-phenylethylamino)pyrimidin-4-yl]methanone
PubChem CID109304723
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[2-(1-phenylethylamino)pyrimidin-4-yl]methanone
SMILESCC(Nc1nccc(C(=O)N2CCc3ccccc3C2)n1)c1ccccc1
InChIInChI=1S/C22H22N4O/c1-16(17-7-3-2-4-8-17)24-22-23-13-11-20(25-22)21(27)26-14-12-18-9-5-6-10-19(18)15-26/h2-11,13,16H,12,14-15H2,1H3,(H,23,24,25)
InChIKeyRTTDYDWGZSSJCY-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(1-phenylethylamino)pyrimidin-4-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(1-phenylethylamino)pyrimidin-4-yl]methanone (CID 109304723) is 3,4-dihydro-1H-isoquinolin-2-yl-[2-(1-phenylethylamino)pyrimidin-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(1-phenylethylamino)pyrimidin-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(1-phenylethylamino)pyrimidin-4-yl]methanone is CC(Nc1nccc(C(=O)N2CCc3ccccc3C2)n1)c1ccccc1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(1-phenylethylamino)pyrimidin-4-yl]methanone?
The InChIKey is RTTDYDWGZSSJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-16(17-7-3-2-4-8-17)24-22-23-13-11-20(25-22)21(27)26-14-12-18-9-5-6-10-19(18)15-26/h2-11,13,16H,12,14-15H2,1H3,(H,23,24,25).
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(1-phenylethylamino)pyrimidin-4-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[2-(1-phenylethylamino)pyrimidin-4-yl]methanone has a molecular weight of 358.45 g/mol, XLogP of 3.85, 4 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-(1-phenylethylamino)pyrimidin-4-yl]methanone is sourced from PubChem (CID 109304723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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