5-(5-buta-1,3-dienyl-2-iodo-4-methylphenoxy)pyrimidine-2,4-diamine

C15H15IN4O — CID 86611053

IUPAC5-(5-buta-1,3-dienyl-2-iodo-4-methylphenoxy)pyrimidine-2,4-diamine
SMILESC=CC=Cc1cc(Oc2cnc(N)nc2N)c(I)cc1C
InChIInChI=1S/C15H15IN4O/c1-3-4-5-10-7-12(11(16)6-9(10)2)21-13-8-19-15(18)20-14(13)17/h3-8H,1H2,2H3,(H4,17,18,19,20)
InChIKeyXOIUYSRKUGTSNI-UHFFFAOYSA-N
MW394.22 g/mol
LogP3.55
Rot. Bonds4

About 5-(5-buta-1,3-dienyl-2-iodo-4-methylphenoxy)pyrimidine-2,4-diamine

5-(5-buta-1,3-dienyl-2-iodo-4-methylphenoxy)pyrimidine-2,4-diamine (PubChem CID 86611053) has the molecular formula C15H15IN4O and a molecular weight of 394.22 g/mol. Its IUPAC name is 5-(5-buta-1,3-dienyl-2-iodo-4-methylphenoxy)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(5-buta-1,3-dienyl-2-iodo-4-methylphenoxy)pyrimidine-2,4-diamine
PubChem CID86611053
Molecular FormulaC15H15IN4O
Molecular Weight394.22 g/mol
Exact Mass394.03
IUPAC Name5-(5-buta-1,3-dienyl-2-iodo-4-methylphenoxy)pyrimidine-2,4-diamine
SMILESC=CC=Cc1cc(Oc2cnc(N)nc2N)c(I)cc1C
InChIInChI=1S/C15H15IN4O/c1-3-4-5-10-7-12(11(16)6-9(10)2)21-13-8-19-15(18)20-14(13)17/h3-8H,1H2,2H3,(H4,17,18,19,20)
InChIKeyXOIUYSRKUGTSNI-UHFFFAOYSA-N
XLogP3.55
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-buta-1,3-dienyl-2-iodo-4-methylphenoxy)pyrimidine-2,4-diamine?
The IUPAC name of 5-(5-buta-1,3-dienyl-2-iodo-4-methylphenoxy)pyrimidine-2,4-diamine (CID 86611053) is 5-(5-buta-1,3-dienyl-2-iodo-4-methylphenoxy)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(5-buta-1,3-dienyl-2-iodo-4-methylphenoxy)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(5-buta-1,3-dienyl-2-iodo-4-methylphenoxy)pyrimidine-2,4-diamine is C=CC=Cc1cc(Oc2cnc(N)nc2N)c(I)cc1C.
What is the InChIKey of 5-(5-buta-1,3-dienyl-2-iodo-4-methylphenoxy)pyrimidine-2,4-diamine?
The InChIKey is XOIUYSRKUGTSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN4O/c1-3-4-5-10-7-12(11(16)6-9(10)2)21-13-8-19-15(18)20-14(13)17/h3-8H,1H2,2H3,(H4,17,18,19,20).
What are the key properties of 5-(5-buta-1,3-dienyl-2-iodo-4-methylphenoxy)pyrimidine-2,4-diamine?
5-(5-buta-1,3-dienyl-2-iodo-4-methylphenoxy)pyrimidine-2,4-diamine has a molecular weight of 394.22 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-buta-1,3-dienyl-2-iodo-4-methylphenoxy)pyrimidine-2,4-diamine is sourced from PubChem (CID 86611053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).