3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-iodo-6-methylpyrimidin-4-one

C14H14IN3O3 — CID 66311012

IUPAC3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2cc3c(cc2N)OCCO3)c(=O)c1I
InChIInChI=1S/C14H14IN3O3/c1-8-13(15)14(19)18(7-17-8)6-9-4-11-12(5-10(9)16)21-3-2-20-11/h4-5,7H,2-3,6,16H2,1H3
InChIKeyZQGVAZHVHSFEBP-UHFFFAOYSA-N
MW399.19 g/mol
LogP1.56
Rot. Bonds2

About 3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-iodo-6-methylpyrimidin-4-one

3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-iodo-6-methylpyrimidin-4-one (PubChem CID 66311012) has the molecular formula C14H14IN3O3 and a molecular weight of 399.19 g/mol. Its IUPAC name is 3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-iodo-6-methylpyrimidin-4-one
PubChem CID66311012
Molecular FormulaC14H14IN3O3
Molecular Weight399.19 g/mol
Exact Mass399.01
IUPAC Name3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2cc3c(cc2N)OCCO3)c(=O)c1I
InChIInChI=1S/C14H14IN3O3/c1-8-13(15)14(19)18(7-17-8)6-9-4-11-12(5-10(9)16)21-3-2-20-11/h4-5,7H,2-3,6,16H2,1H3
InChIKeyZQGVAZHVHSFEBP-UHFFFAOYSA-N
XLogP1.56
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.19
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43259701
5-iodo-6-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-one
CID 66341320
3-[(5-amino-2-methoxyphenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66308455
1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylimidazolidine-2,4,5-trione
CID 43259791
3-[(2-chloro-5-fluorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 102619555
5-iodo-6-methyl-3-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-one
CID 82876264
3-[(2-amino-1,3-thiazol-4-yl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66341564
3-[(3-amino-5-methoxyphenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 81149893
3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 66342646
4-fluoro-2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 114014266
3-[(3-chloro-2-fluorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 102858170
5-iodo-6-methyl-3-propylpyrimidin-4-one
CID 66343113

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-iodo-6-methylpyrimidin-4-one (CID 66311012) is 3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-iodo-6-methylpyrimidin-4-one is Cc1ncn(Cc2cc3c(cc2N)OCCO3)c(=O)c1I.
What is the InChIKey of 3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is ZQGVAZHVHSFEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14IN3O3/c1-8-13(15)14(19)18(7-17-8)6-9-4-11-12(5-10(9)16)21-3-2-20-11/h4-5,7H,2-3,6,16H2,1H3.
What are the key properties of 3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-iodo-6-methylpyrimidin-4-one?
3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 399.19 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 66311012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).