5-(2-ethynyl-5-iodo-4-methoxyphenoxy)pyrimidine-2,4-diamine

C13H11IN4O2 — CID 87596990

IUPAC5-(2-ethynyl-5-iodo-4-methoxyphenoxy)pyrimidine-2,4-diamine
SMILESC#Cc1cc(OC)c(I)cc1Oc1cnc(N)nc1N
InChIInChI=1S/C13H11IN4O2/c1-3-7-4-10(19-2)8(14)5-9(7)20-11-6-17-13(16)18-12(11)15/h1,4-6H,2H3,(H4,15,16,17,18)
InChIKeyIDTHMMBLTQWCIK-UHFFFAOYSA-N
MW382.16 g/mol
LogP2.03
Rot. Bonds3

About 5-(2-ethynyl-5-iodo-4-methoxyphenoxy)pyrimidine-2,4-diamine

5-(2-ethynyl-5-iodo-4-methoxyphenoxy)pyrimidine-2,4-diamine (PubChem CID 87596990) has the molecular formula C13H11IN4O2 and a molecular weight of 382.16 g/mol. Its IUPAC name is 5-(2-ethynyl-5-iodo-4-methoxyphenoxy)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(2-ethynyl-5-iodo-4-methoxyphenoxy)pyrimidine-2,4-diamine
PubChem CID87596990
Molecular FormulaC13H11IN4O2
Molecular Weight382.16 g/mol
Exact Mass381.99
IUPAC Name5-(2-ethynyl-5-iodo-4-methoxyphenoxy)pyrimidine-2,4-diamine
SMILESC#Cc1cc(OC)c(I)cc1Oc1cnc(N)nc1N
InChIInChI=1S/C13H11IN4O2/c1-3-7-4-10(19-2)8(14)5-9(7)20-11-6-17-13(16)18-12(11)15/h1,4-6H,2H3,(H4,15,16,17,18)
InChIKeyIDTHMMBLTQWCIK-UHFFFAOYSA-N
XLogP2.03
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.16
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethynyl-5-iodo-4-methoxyphenoxy)pyrimidine-2,4-diamine?
The IUPAC name of 5-(2-ethynyl-5-iodo-4-methoxyphenoxy)pyrimidine-2,4-diamine (CID 87596990) is 5-(2-ethynyl-5-iodo-4-methoxyphenoxy)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(2-ethynyl-5-iodo-4-methoxyphenoxy)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(2-ethynyl-5-iodo-4-methoxyphenoxy)pyrimidine-2,4-diamine is C#Cc1cc(OC)c(I)cc1Oc1cnc(N)nc1N.
What is the InChIKey of 5-(2-ethynyl-5-iodo-4-methoxyphenoxy)pyrimidine-2,4-diamine?
The InChIKey is IDTHMMBLTQWCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN4O2/c1-3-7-4-10(19-2)8(14)5-9(7)20-11-6-17-13(16)18-12(11)15/h1,4-6H,2H3,(H4,15,16,17,18).
What are the key properties of 5-(2-ethynyl-5-iodo-4-methoxyphenoxy)pyrimidine-2,4-diamine?
5-(2-ethynyl-5-iodo-4-methoxyphenoxy)pyrimidine-2,4-diamine has a molecular weight of 382.16 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethynyl-5-iodo-4-methoxyphenoxy)pyrimidine-2,4-diamine is sourced from PubChem (CID 87596990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).