2-N-[2-(dimethylamino)ethyl]-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine

C18H26IN5O2 — CID 44573290

IUPAC2-N-[2-(dimethylamino)ethyl]-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
SMILESCOc1cc(C(C)C)c(Oc2cnc(NCCN(C)C)nc2N)cc1I
InChIInChI=1S/C18H26IN5O2/c1-11(2)12-8-15(25-5)13(19)9-14(12)26-16-10-22-18(23-17(16)20)21-6-7-24(3)4/h8-11H,6-7H2,1-5H3,(H3,20,21,22,23)
InChIKeyXSDJZRXMAHCOAO-UHFFFAOYSA-N
MW471.34 g/mol
LogP3.56
Rot. Bonds8

About 2-N-[2-(dimethylamino)ethyl]-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine

2-N-[2-(dimethylamino)ethyl]-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine (PubChem CID 44573290) has the molecular formula C18H26IN5O2 and a molecular weight of 471.34 g/mol. Its IUPAC name is 2-N-[2-(dimethylamino)ethyl]-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(dimethylamino)ethyl]-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
PubChem CID44573290
Molecular FormulaC18H26IN5O2
Molecular Weight471.34 g/mol
Exact Mass471.11
IUPAC Name2-N-[2-(dimethylamino)ethyl]-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
SMILESCOc1cc(C(C)C)c(Oc2cnc(NCCN(C)C)nc2N)cc1I
InChIInChI=1S/C18H26IN5O2/c1-11(2)12-8-15(25-5)13(19)9-14(12)26-16-10-22-18(23-17(16)20)21-6-7-24(3)4/h8-11H,6-7H2,1-5H3,(H3,20,21,22,23)
InChIKeyXSDJZRXMAHCOAO-UHFFFAOYSA-N
XLogP3.56
TPSA85.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(dimethylamino)ethyl]-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-(dimethylamino)ethyl]-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine (CID 44573290) is 2-N-[2-(dimethylamino)ethyl]-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(dimethylamino)ethyl]-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-(dimethylamino)ethyl]-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine is COc1cc(C(C)C)c(Oc2cnc(NCCN(C)C)nc2N)cc1I.
What is the InChIKey of 2-N-[2-(dimethylamino)ethyl]-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine?
The InChIKey is XSDJZRXMAHCOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26IN5O2/c1-11(2)12-8-15(25-5)13(19)9-14(12)26-16-10-22-18(23-17(16)20)21-6-7-24(3)4/h8-11H,6-7H2,1-5H3,(H3,20,21,22,23).
What are the key properties of 2-N-[2-(dimethylamino)ethyl]-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine?
2-N-[2-(dimethylamino)ethyl]-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine has a molecular weight of 471.34 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(dimethylamino)ethyl]-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine is sourced from PubChem (CID 44573290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).