5-iodo-2-(4-methoxy-3-methylphenyl)pyrimidin-4-amine

C12H12IN3O — CID 66297619

IUPAC5-iodo-2-(4-methoxy-3-methylphenyl)pyrimidin-4-amine
SMILESCOc1ccc(-c2ncc(I)c(N)n2)cc1C
InChIInChI=1S/C12H12IN3O/c1-7-5-8(3-4-10(7)17-2)12-15-6-9(13)11(14)16-12/h3-6H,1-2H3,(H2,14,15,16)
InChIKeyWRIWEEBIVQISPB-UHFFFAOYSA-N
MW341.15 g/mol
LogP2.65
Rot. Bonds2

About 5-iodo-2-(4-methoxy-3-methylphenyl)pyrimidin-4-amine

5-iodo-2-(4-methoxy-3-methylphenyl)pyrimidin-4-amine (PubChem CID 66297619) has the molecular formula C12H12IN3O and a molecular weight of 341.15 g/mol. Its IUPAC name is 5-iodo-2-(4-methoxy-3-methylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-iodo-2-(4-methoxy-3-methylphenyl)pyrimidin-4-amine
PubChem CID66297619
Molecular FormulaC12H12IN3O
Molecular Weight341.15 g/mol
Exact Mass341.00
IUPAC Name5-iodo-2-(4-methoxy-3-methylphenyl)pyrimidin-4-amine
SMILESCOc1ccc(-c2ncc(I)c(N)n2)cc1C
InChIInChI=1S/C12H12IN3O/c1-7-5-8(3-4-10(7)17-2)12-15-6-9(13)11(14)16-12/h3-6H,1-2H3,(H2,14,15,16)
InChIKeyWRIWEEBIVQISPB-UHFFFAOYSA-N
XLogP2.65
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(4-methoxy-3-methylphenyl)pyrimidin-4-amine?
The IUPAC name of 5-iodo-2-(4-methoxy-3-methylphenyl)pyrimidin-4-amine (CID 66297619) is 5-iodo-2-(4-methoxy-3-methylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 5-iodo-2-(4-methoxy-3-methylphenyl)pyrimidin-4-amine?
The canonical SMILES for 5-iodo-2-(4-methoxy-3-methylphenyl)pyrimidin-4-amine is COc1ccc(-c2ncc(I)c(N)n2)cc1C.
What is the InChIKey of 5-iodo-2-(4-methoxy-3-methylphenyl)pyrimidin-4-amine?
The InChIKey is WRIWEEBIVQISPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O/c1-7-5-8(3-4-10(7)17-2)12-15-6-9(13)11(14)16-12/h3-6H,1-2H3,(H2,14,15,16).
What are the key properties of 5-iodo-2-(4-methoxy-3-methylphenyl)pyrimidin-4-amine?
5-iodo-2-(4-methoxy-3-methylphenyl)pyrimidin-4-amine has a molecular weight of 341.15 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(4-methoxy-3-methylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 66297619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).