3-[(3-amino-5-methoxyphenyl)methyl]-5-iodopyrimidin-4-one

C12H12IN3O2 — CID 81149818

IUPAC3-[(3-amino-5-methoxyphenyl)methyl]-5-iodopyrimidin-4-one
SMILESCOc1cc(N)cc(Cn2cncc(I)c2=O)c1
InChIInChI=1S/C12H12IN3O2/c1-18-10-3-8(2-9(14)4-10)6-16-7-15-5-11(13)12(16)17/h2-5,7H,6,14H2,1H3
InChIKeyIGOCLHHLVSPSBS-UHFFFAOYSA-N
MW357.15 g/mol
LogP1.49
Rot. Bonds3

About 3-[(3-amino-5-methoxyphenyl)methyl]-5-iodopyrimidin-4-one

3-[(3-amino-5-methoxyphenyl)methyl]-5-iodopyrimidin-4-one (PubChem CID 81149818) has the molecular formula C12H12IN3O2 and a molecular weight of 357.15 g/mol. Its IUPAC name is 3-[(3-amino-5-methoxyphenyl)methyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-amino-5-methoxyphenyl)methyl]-5-iodopyrimidin-4-one
PubChem CID81149818
Molecular FormulaC12H12IN3O2
Molecular Weight357.15 g/mol
Exact Mass357.00
IUPAC Name3-[(3-amino-5-methoxyphenyl)methyl]-5-iodopyrimidin-4-one
SMILESCOc1cc(N)cc(Cn2cncc(I)c2=O)c1
InChIInChI=1S/C12H12IN3O2/c1-18-10-3-8(2-9(14)4-10)6-16-7-15-5-11(13)12(16)17/h2-5,7H,6,14H2,1H3
InChIKeyIGOCLHHLVSPSBS-UHFFFAOYSA-N
XLogP1.49
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-5-methoxyphenyl)methyl]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[(3-amino-5-methoxyphenyl)methyl]-5-iodopyrimidin-4-one (CID 81149818) is 3-[(3-amino-5-methoxyphenyl)methyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[(3-amino-5-methoxyphenyl)methyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[(3-amino-5-methoxyphenyl)methyl]-5-iodopyrimidin-4-one is COc1cc(N)cc(Cn2cncc(I)c2=O)c1.
What is the InChIKey of 3-[(3-amino-5-methoxyphenyl)methyl]-5-iodopyrimidin-4-one?
The InChIKey is IGOCLHHLVSPSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O2/c1-18-10-3-8(2-9(14)4-10)6-16-7-15-5-11(13)12(16)17/h2-5,7H,6,14H2,1H3.
What are the key properties of 3-[(3-amino-5-methoxyphenyl)methyl]-5-iodopyrimidin-4-one?
3-[(3-amino-5-methoxyphenyl)methyl]-5-iodopyrimidin-4-one has a molecular weight of 357.15 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-5-methoxyphenyl)methyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 81149818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).