1-(3-iodophenyl)-2-(6-methoxypyrimidin-4-yl)ethanamine

C13H14IN3O — CID 113397478

IUPAC1-(3-iodophenyl)-2-(6-methoxypyrimidin-4-yl)ethanamine
SMILESCOc1cc(CC(N)c2cccc(I)c2)ncn1
InChIInChI=1S/C13H14IN3O/c1-18-13-7-11(16-8-17-13)6-12(15)9-3-2-4-10(14)5-9/h2-5,7-8,12H,6,15H2,1H3
InChIKeyLKIDJVMOTYTONK-UHFFFAOYSA-N
MW355.18 g/mol
LogP2.33
Rot. Bonds4

About 1-(3-iodophenyl)-2-(6-methoxypyrimidin-4-yl)ethanamine

1-(3-iodophenyl)-2-(6-methoxypyrimidin-4-yl)ethanamine (PubChem CID 113397478) has the molecular formula C13H14IN3O and a molecular weight of 355.18 g/mol. Its IUPAC name is 1-(3-iodophenyl)-2-(6-methoxypyrimidin-4-yl)ethanamine.

Molecular Properties

Compound Name1-(3-iodophenyl)-2-(6-methoxypyrimidin-4-yl)ethanamine
PubChem CID113397478
Molecular FormulaC13H14IN3O
Molecular Weight355.18 g/mol
Exact Mass355.02
IUPAC Name1-(3-iodophenyl)-2-(6-methoxypyrimidin-4-yl)ethanamine
SMILESCOc1cc(CC(N)c2cccc(I)c2)ncn1
InChIInChI=1S/C13H14IN3O/c1-18-13-7-11(16-8-17-13)6-12(15)9-3-2-4-10(14)5-9/h2-5,7-8,12H,6,15H2,1H3
InChIKeyLKIDJVMOTYTONK-UHFFFAOYSA-N
XLogP2.33
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 52.33
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

4-methoxy-6-(2-methylpropyl)pyrimidine
CID 146431371
1-(3-iodophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 104996961
1-(2-fluoro-4-methoxyphenyl)-2-(6-methoxypyrimidin-4-yl)ethanamine
CID 102883534
4-(2-chloro-3-methylbutyl)-6-methoxypyrimidine
CID 66320386
2-ethoxy-1-(3-iodophenyl)ethanamine
CID 105007873
2-(6-ethylpyrimidin-4-yl)-1-phenylethanamine
CID 63196981
4-(2,2-dimethylpropyl)-6-methoxypyrimidine
CID 167358390
1-(3-iodophenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 105019204
2-(3-iodophenyl)-2-methoxyethanamine
CID 130518588
4-[2-chloro-2-(5-chloro-2-iodophenyl)ethyl]-6-methoxypyrimidine
CID 114029843
4-[2-bromo-2-(4-fluoro-3-methylphenyl)ethyl]-6-methoxypyrimidine
CID 113397606
4-(2-bromo-3-methoxypropyl)-6-methoxypyrimidine
CID 66320835

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodophenyl)-2-(6-methoxypyrimidin-4-yl)ethanamine?
The IUPAC name of 1-(3-iodophenyl)-2-(6-methoxypyrimidin-4-yl)ethanamine (CID 113397478) is 1-(3-iodophenyl)-2-(6-methoxypyrimidin-4-yl)ethanamine.
What is the SMILES notation for 1-(3-iodophenyl)-2-(6-methoxypyrimidin-4-yl)ethanamine?
The canonical SMILES for 1-(3-iodophenyl)-2-(6-methoxypyrimidin-4-yl)ethanamine is COc1cc(CC(N)c2cccc(I)c2)ncn1.
What is the InChIKey of 1-(3-iodophenyl)-2-(6-methoxypyrimidin-4-yl)ethanamine?
The InChIKey is LKIDJVMOTYTONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN3O/c1-18-13-7-11(16-8-17-13)6-12(15)9-3-2-4-10(14)5-9/h2-5,7-8,12H,6,15H2,1H3.
What are the key properties of 1-(3-iodophenyl)-2-(6-methoxypyrimidin-4-yl)ethanamine?
1-(3-iodophenyl)-2-(6-methoxypyrimidin-4-yl)ethanamine has a molecular weight of 355.18 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodophenyl)-2-(6-methoxypyrimidin-4-yl)ethanamine is sourced from PubChem (CID 113397478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).