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

C15H19IN4O2 — CID 44573247

IUPAC5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1
InChIInChI=1S/C15H19IN4O2/c1-8(2)9-5-12(21-4)10(16)6-11(9)22-13-7-19-15(18-3)20-14(13)17/h5-8H,1-4H3,(H3,17,18,19,20)
InChIKeyLLVATEXBEPXINI-UHFFFAOYSA-N
MW414.25 g/mol
LogP3.63
Rot. Bonds5

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

5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-methylpyrimidine-2,4-diamine (PubChem CID 44573247) has the molecular formula C15H19IN4O2 and a molecular weight of 414.25 g/mol. Its IUPAC name is 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-methylpyrimidine-2,4-diamine
PubChem CID44573247
Molecular FormulaC15H19IN4O2
Molecular Weight414.25 g/mol
Exact Mass414.06
IUPAC Name5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1
InChIInChI=1S/C15H19IN4O2/c1-8(2)9-5-12(21-4)10(16)6-11(9)22-13-7-19-15(18-3)20-14(13)17/h5-8H,1-4H3,(H3,17,18,19,20)
InChIKeyLLVATEXBEPXINI-UHFFFAOYSA-N
XLogP3.63
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.25
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-methylpyrimidine-2,4-diamine (CID 44573247) is 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-methylpyrimidine-2,4-diamine is CNc1ncc(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-methylpyrimidine-2,4-diamine?
The InChIKey is LLVATEXBEPXINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IN4O2/c1-8(2)9-5-12(21-4)10(16)6-11(9)22-13-7-19-15(18-3)20-14(13)17/h5-8H,1-4H3,(H3,17,18,19,20).
What are the key properties of 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-methylpyrimidine-2,4-diamine?
5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 414.25 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 44573247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).