5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine

C17H23IN4O3 — CID 44573400

IUPAC5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine
SMILESCOCCNc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1
InChIInChI=1S/C17H23IN4O3/c1-10(2)11-7-14(24-4)12(18)8-13(11)25-15-9-21-17(22-16(15)19)20-5-6-23-3/h7-10H,5-6H2,1-4H3,(H3,19,20,21,22)
InChIKeyVBJUUIXSNUGTKX-UHFFFAOYSA-N
MW458.30 g/mol
LogP3.65
Rot. Bonds8

About 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine

5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine (PubChem CID 44573400) has the molecular formula C17H23IN4O3 and a molecular weight of 458.30 g/mol. Its IUPAC name is 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine
PubChem CID44573400
Molecular FormulaC17H23IN4O3
Molecular Weight458.30 g/mol
Exact Mass458.08
IUPAC Name5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine
SMILESCOCCNc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1
InChIInChI=1S/C17H23IN4O3/c1-10(2)11-7-14(24-4)12(18)8-13(11)25-15-9-21-17(22-16(15)19)20-5-6-23-3/h7-10H,5-6H2,1-4H3,(H3,19,20,21,22)
InChIKeyVBJUUIXSNUGTKX-UHFFFAOYSA-N
XLogP3.65
TPSA91.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.30
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine (CID 44573400) is 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine is COCCNc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1.
What is the InChIKey of 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine?
The InChIKey is VBJUUIXSNUGTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23IN4O3/c1-10(2)11-7-14(24-4)12(18)8-13(11)25-15-9-21-17(22-16(15)19)20-5-6-23-3/h7-10H,5-6H2,1-4H3,(H3,19,20,21,22).
What are the key properties of 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine?
5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine has a molecular weight of 458.30 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 44573400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).