1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone

C19H21N3O3 — CID 72719428

IUPAC1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone
SMILESCC1(C)Cc2cccc(OCC(=O)N3CCc4ncncc4C3)c2O1
InChIInChI=1S/C19H21N3O3/c1-19(2)8-13-4-3-5-16(18(13)25-19)24-11-17(23)22-7-6-15-14(10-22)9-20-12-21-15/h3-5,9,12H,6-8,10-11H2,1-2H3
InChIKeyROYCMJMWFLUUMI-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.15
Rot. Bonds3

About 1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone

1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone (PubChem CID 72719428) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone.

Molecular Properties

Compound Name1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone
PubChem CID72719428
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone
SMILESCC1(C)Cc2cccc(OCC(=O)N3CCc4ncncc4C3)c2O1
InChIInChI=1S/C19H21N3O3/c1-19(2)8-13-4-3-5-16(18(13)25-19)24-11-17(23)22-7-6-15-14(10-22)9-20-12-21-15/h3-5,9,12H,6-8,10-11H2,1-2H3
InChIKeyROYCMJMWFLUUMI-UHFFFAOYSA-N
XLogP2.15
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone?
The IUPAC name of 1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone (CID 72719428) is 1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone.
What is the SMILES notation for 1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone?
The canonical SMILES for 1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone is CC1(C)Cc2cccc(OCC(=O)N3CCc4ncncc4C3)c2O1.
What is the InChIKey of 1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone?
The InChIKey is ROYCMJMWFLUUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-19(2)8-13-4-3-5-16(18(13)25-19)24-11-17(23)22-7-6-15-14(10-22)9-20-12-21-15/h3-5,9,12H,6-8,10-11H2,1-2H3.
What are the key properties of 1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone?
1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone has a molecular weight of 339.40 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone is sourced from PubChem (CID 72719428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).