1-[2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-methylpyrimidin-5-yl]ethanone

C17H19N3O2 — CID 72932481

IUPAC1-[2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-methylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(NCC2OCCc3ccccc32)nc1C
InChIInChI=1S/C17H19N3O2/c1-11-15(12(2)21)9-18-17(20-11)19-10-16-14-6-4-3-5-13(14)7-8-22-16/h3-6,9,16H,7-8,10H2,1-2H3,(H,18,19,20)
InChIKeyOUNGTIZQKJZVNY-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.71
Rot. Bonds4

About 1-[2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-methylpyrimidin-5-yl]ethanone

1-[2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-methylpyrimidin-5-yl]ethanone (PubChem CID 72932481) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-methylpyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-methylpyrimidin-5-yl]ethanone
PubChem CID72932481
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name1-[2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-methylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(NCC2OCCc3ccccc32)nc1C
InChIInChI=1S/C17H19N3O2/c1-11-15(12(2)21)9-18-17(20-11)19-10-16-14-6-4-3-5-13(14)7-8-22-16/h3-6,9,16H,7-8,10H2,1-2H3,(H,18,19,20)
InChIKeyOUNGTIZQKJZVNY-UHFFFAOYSA-N
XLogP2.71
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-methylpyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-methylpyrimidin-5-yl]ethanone (CID 72932481) is 1-[2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-methylpyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-methylpyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-methylpyrimidin-5-yl]ethanone is CC(=O)c1cnc(NCC2OCCc3ccccc32)nc1C.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-methylpyrimidin-5-yl]ethanone?
The InChIKey is OUNGTIZQKJZVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-11-15(12(2)21)9-18-17(20-11)19-10-16-14-6-4-3-5-13(14)7-8-22-16/h3-6,9,16H,7-8,10H2,1-2H3,(H,18,19,20).
What are the key properties of 1-[2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-methylpyrimidin-5-yl]ethanone?
1-[2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-methylpyrimidin-5-yl]ethanone has a molecular weight of 297.36 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-methylpyrimidin-5-yl]ethanone is sourced from PubChem (CID 72932481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).