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

C20H28IN5O3 — CID 44573330

IUPAC5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(C(C)C)c(Oc2cnc(NCCN3CCOCC3)nc2N)cc1I
InChIInChI=1S/C20H28IN5O3/c1-13(2)14-10-17(27-3)15(21)11-16(14)29-18-12-24-20(25-19(18)22)23-4-5-26-6-8-28-9-7-26/h10-13H,4-9H2,1-3H3,(H3,22,23,24,25)
InChIKeyIQEIDXMZRHBDKY-UHFFFAOYSA-N
MW513.38 g/mol
LogP3.33
Rot. Bonds8

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

5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine (PubChem CID 44573330) has the molecular formula C20H28IN5O3 and a molecular weight of 513.38 g/mol. Its IUPAC name is 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
PubChem CID44573330
Molecular FormulaC20H28IN5O3
Molecular Weight513.38 g/mol
Exact Mass513.12
IUPAC Name5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(C(C)C)c(Oc2cnc(NCCN3CCOCC3)nc2N)cc1I
InChIInChI=1S/C20H28IN5O3/c1-13(2)14-10-17(27-3)15(21)11-16(14)29-18-12-24-20(25-19(18)22)23-4-5-26-6-8-28-9-7-26/h10-13H,4-9H2,1-3H3,(H3,22,23,24,25)
InChIKeyIQEIDXMZRHBDKY-UHFFFAOYSA-N
XLogP3.33
TPSA94.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.38
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine (CID 44573330) is 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine is COc1cc(C(C)C)c(Oc2cnc(NCCN3CCOCC3)nc2N)cc1I.
What is the InChIKey of 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine?
The InChIKey is IQEIDXMZRHBDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28IN5O3/c1-13(2)14-10-17(27-3)15(21)11-16(14)29-18-12-24-20(25-19(18)22)23-4-5-26-6-8-28-9-7-26/h10-13H,4-9H2,1-3H3,(H3,22,23,24,25).
What are the key properties of 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine?
5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine has a molecular weight of 513.38 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 44573330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).