2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-5-iodo-1H-pyrimidin-6-one

C15H15IN2O3 — CID 66313740

IUPAC2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCCOc1cc2c(cc1-c1ncc(I)c(=O)[nH]1)OC(C)C2
InChIInChI=1S/C15H15IN2O3/c1-3-20-13-5-9-4-8(2)21-12(9)6-10(13)14-17-7-11(16)15(19)18-14/h5-8H,3-4H2,1-2H3,(H,17,18,19)
InChIKeyMLYKEQCYVSSZDJ-UHFFFAOYSA-N
MW398.20 g/mol
LogP2.76
Rot. Bonds3

About 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-5-iodo-1H-pyrimidin-6-one

2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 66313740) has the molecular formula C15H15IN2O3 and a molecular weight of 398.20 g/mol. Its IUPAC name is 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-5-iodo-1H-pyrimidin-6-one
PubChem CID66313740
Molecular FormulaC15H15IN2O3
Molecular Weight398.20 g/mol
Exact Mass398.01
IUPAC Name2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCCOc1cc2c(cc1-c1ncc(I)c(=O)[nH]1)OC(C)C2
InChIInChI=1S/C15H15IN2O3/c1-3-20-13-5-9-4-8(2)21-12(9)6-10(13)14-17-7-11(16)15(19)18-14/h5-8H,3-4H2,1-2H3,(H,17,18,19)
InChIKeyMLYKEQCYVSSZDJ-UHFFFAOYSA-N
XLogP2.76
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.20
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazol-5-yl]ethanone
CID 62653896
4-(chloromethyl)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole
CID 43322645
2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole-4-carboxylic acid
CID 43322539
(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate
CID 7874317
5-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)imidazolidine-2,4-dione
CID 16783888
4-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-5,5-dimethylpyrrolidin-2-one
CID 66107409
(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-(5-methyl-1,3-thiazol-2-yl)methanamine
CID 43559021
5-fluoro-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-4-methyl-1H-pyrimidin-6-one
CID 136965461
[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylazanium
CID 7129379
5-iodo-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-methylpyrimidin-4-amine
CID 115349615
4-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylimidazole-1,5-diamine
CID 62482979
2-amino-4-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,4-dihydroimidazol-5-one
CID 82996620

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-5-iodo-1H-pyrimidin-6-one (CID 66313740) is 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-5-iodo-1H-pyrimidin-6-one is CCOc1cc2c(cc1-c1ncc(I)c(=O)[nH]1)OC(C)C2.
What is the InChIKey of 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is MLYKEQCYVSSZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN2O3/c1-3-20-13-5-9-4-8(2)21-12(9)6-10(13)14-17-7-11(16)15(19)18-14/h5-8H,3-4H2,1-2H3,(H,17,18,19).
What are the key properties of 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-5-iodo-1H-pyrimidin-6-one?
2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 398.20 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 66313740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).