6-ethyl-5-iodo-2-(4-methylphenyl)pyrimidin-4-amine

C13H14IN3 — CID 66298872

IUPAC6-ethyl-5-iodo-2-(4-methylphenyl)pyrimidin-4-amine
SMILESCCc1nc(-c2ccc(C)cc2)nc(N)c1I
InChIInChI=1S/C13H14IN3/c1-3-10-11(14)12(15)17-13(16-10)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H2,15,16,17)
InChIKeyINHUIRVPSNZCOJ-UHFFFAOYSA-N
MW339.18 g/mol
LogP3.20
Rot. Bonds2

About 6-ethyl-5-iodo-2-(4-methylphenyl)pyrimidin-4-amine

6-ethyl-5-iodo-2-(4-methylphenyl)pyrimidin-4-amine (PubChem CID 66298872) has the molecular formula C13H14IN3 and a molecular weight of 339.18 g/mol. Its IUPAC name is 6-ethyl-5-iodo-2-(4-methylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-ethyl-5-iodo-2-(4-methylphenyl)pyrimidin-4-amine
PubChem CID66298872
Molecular FormulaC13H14IN3
Molecular Weight339.18 g/mol
Exact Mass339.02
IUPAC Name6-ethyl-5-iodo-2-(4-methylphenyl)pyrimidin-4-amine
SMILESCCc1nc(-c2ccc(C)cc2)nc(N)c1I
InChIInChI=1S/C13H14IN3/c1-3-10-11(14)12(15)17-13(16-10)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H2,15,16,17)
InChIKeyINHUIRVPSNZCOJ-UHFFFAOYSA-N
XLogP3.20
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-iodo-2-(4-methylphenyl)pyrimidin-4-amine?
The IUPAC name of 6-ethyl-5-iodo-2-(4-methylphenyl)pyrimidin-4-amine (CID 66298872) is 6-ethyl-5-iodo-2-(4-methylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-ethyl-5-iodo-2-(4-methylphenyl)pyrimidin-4-amine?
The canonical SMILES for 6-ethyl-5-iodo-2-(4-methylphenyl)pyrimidin-4-amine is CCc1nc(-c2ccc(C)cc2)nc(N)c1I.
What is the InChIKey of 6-ethyl-5-iodo-2-(4-methylphenyl)pyrimidin-4-amine?
The InChIKey is INHUIRVPSNZCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN3/c1-3-10-11(14)12(15)17-13(16-10)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H2,15,16,17).
What are the key properties of 6-ethyl-5-iodo-2-(4-methylphenyl)pyrimidin-4-amine?
6-ethyl-5-iodo-2-(4-methylphenyl)pyrimidin-4-amine has a molecular weight of 339.18 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-iodo-2-(4-methylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 66298872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).