6-chloro-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-5-iodopyrimidin-4-one

C13H10ClIN2O2 — CID 114583853

IUPAC6-chloro-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CC1COc2ccccc21
InChIInChI=1S/C13H10ClIN2O2/c14-12-11(15)13(18)17(7-16-12)5-8-6-19-10-4-2-1-3-9(8)10/h1-4,7-8H,5-6H2
InChIKeyZVRKEFPBSTXBIC-UHFFFAOYSA-N
MW388.59 g/mol
LogP2.68
Rot. Bonds2

About 6-chloro-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-5-iodopyrimidin-4-one

6-chloro-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-5-iodopyrimidin-4-one (PubChem CID 114583853) has the molecular formula C13H10ClIN2O2 and a molecular weight of 388.59 g/mol. Its IUPAC name is 6-chloro-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-5-iodopyrimidin-4-one
PubChem CID114583853
Molecular FormulaC13H10ClIN2O2
Molecular Weight388.59 g/mol
Exact Mass387.95
IUPAC Name6-chloro-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CC1COc2ccccc21
InChIInChI=1S/C13H10ClIN2O2/c14-12-11(15)13(18)17(7-16-12)5-8-6-19-10-4-2-1-3-9(8)10/h1-4,7-8H,5-6H2
InChIKeyZVRKEFPBSTXBIC-UHFFFAOYSA-N
XLogP2.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.59
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-5-iodopyrimidin-4-one
CID 114583740
6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-iodopyrimidin-4-one
CID 114583850
6-chloro-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodopyrimidin-4-one
CID 114584146
6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrimidin-4-one
CID 114582018
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-propan-2-ylimidazol-2-one
CID 116625117
4-chloro-1-(2,3-dihydro-1-benzofuran-3-ylmethyl)indole
CID 116623721
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodo-1,2,4-triazole
CID 104772475
3-(aminomethyl)-1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-6-methylpyridin-2-one
CID 107073081
5-amino-1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-methylpyridin-2-one
CID 79355230
N-[[1-(2,3-dihydro-1-benzofuran-3-ylmethyl)imidazol-2-yl]methyl]ethanamine
CID 79230369
6-chloro-3-[2-(dimethylamino)ethyl]-5-iodopyrimidin-4-one
CID 114584064
6-chloro-3-(furan-3-ylmethyl)-5-iodopyrimidin-4-one
CID 114584111

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-5-iodopyrimidin-4-one?
The IUPAC name of 6-chloro-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-5-iodopyrimidin-4-one (CID 114583853) is 6-chloro-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-5-iodopyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-5-iodopyrimidin-4-one is O=c1c(I)c(Cl)ncn1CC1COc2ccccc21.
What is the InChIKey of 6-chloro-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-5-iodopyrimidin-4-one?
The InChIKey is ZVRKEFPBSTXBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClIN2O2/c14-12-11(15)13(18)17(7-16-12)5-8-6-19-10-4-2-1-3-9(8)10/h1-4,7-8H,5-6H2.
What are the key properties of 6-chloro-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-5-iodopyrimidin-4-one?
6-chloro-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-5-iodopyrimidin-4-one has a molecular weight of 388.59 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)-5-iodopyrimidin-4-one is sourced from PubChem (CID 114583853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).