3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5,6-dimethylpyrimidin-4-one

C16H18N2O2 — CID 146130232

IUPAC3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5,6-dimethylpyrimidin-4-one
SMILESCc1ncn(CCc2ccc3c(c2)CCO3)c(=O)c1C
InChIInChI=1S/C16H18N2O2/c1-11-12(2)17-10-18(16(11)19)7-5-13-3-4-15-14(9-13)6-8-20-15/h3-4,9-10H,5-8H2,1-2H3
InChIKeyKQCCZEAXIQYKDC-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.04
Rot. Bonds3

About 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5,6-dimethylpyrimidin-4-one

3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5,6-dimethylpyrimidin-4-one (PubChem CID 146130232) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5,6-dimethylpyrimidin-4-one
PubChem CID146130232
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5,6-dimethylpyrimidin-4-one
SMILESCc1ncn(CCc2ccc3c(c2)CCO3)c(=O)c1C
InChIInChI=1S/C16H18N2O2/c1-11-12(2)17-10-18(16(11)19)7-5-13-3-4-15-14(9-13)6-8-20-15/h3-4,9-10H,5-8H2,1-2H3
InChIKeyKQCCZEAXIQYKDC-UHFFFAOYSA-N
XLogP2.04
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methylpyrimidin-4-one
CID 66311095
6-chloro-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5-methoxypyrimidin-4-one
CID 114585245
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-iodo-4-methylpyrazole
CID 79787089
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-1,3,5-trimethylpyrazole
CID 86792227
6-chloro-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylpyrimidin-4-one
CID 114581740
3-[[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
CID 126940891
4-(1-chloroethyl)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-dimethylpyrazole
CID 65444431
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]imidazole
CID 65446900
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-methylindole
CID 116620301
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperazine-2,5-dione
CID 65442473
1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperazin-1-yl]ethanone
CID 163350132
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-dimethylpyrazol-4-yl)propan-1-amine
CID 102803817

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5,6-dimethylpyrimidin-4-one (CID 146130232) is 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5,6-dimethylpyrimidin-4-one is Cc1ncn(CCc2ccc3c(c2)CCO3)c(=O)c1C.
What is the InChIKey of 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5,6-dimethylpyrimidin-4-one?
The InChIKey is KQCCZEAXIQYKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11-12(2)17-10-18(16(11)19)7-5-13-3-4-15-14(9-13)6-8-20-15/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5,6-dimethylpyrimidin-4-one?
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5,6-dimethylpyrimidin-4-one has a molecular weight of 270.33 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 146130232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).