5-[4-(cyclobutylmethoxy)-5-iodo-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine

C18H23IN4O2 — CID 177381278

IUPAC5-[4-(cyclobutylmethoxy)-5-iodo-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine
SMILESCC(C)c1cc(OCC2CCC2)c(I)cc1Oc1cnc(N)nc1N
InChIInChI=1S/C18H23IN4O2/c1-10(2)12-6-15(24-9-11-4-3-5-11)13(19)7-14(12)25-16-8-22-18(21)23-17(16)20/h6-8,10-11H,3-5,9H2,1-2H3,(H4,20,21,22,23)
InChIKeyRZNZNJGCSRULMD-UHFFFAOYSA-N
MW454.31 g/mol
LogP4.34
Rot. Bonds6

About 5-[4-(cyclobutylmethoxy)-5-iodo-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine

5-[4-(cyclobutylmethoxy)-5-iodo-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine (PubChem CID 177381278) has the molecular formula C18H23IN4O2 and a molecular weight of 454.31 g/mol. Its IUPAC name is 5-[4-(cyclobutylmethoxy)-5-iodo-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-(cyclobutylmethoxy)-5-iodo-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine
PubChem CID177381278
Molecular FormulaC18H23IN4O2
Molecular Weight454.31 g/mol
Exact Mass454.09
IUPAC Name5-[4-(cyclobutylmethoxy)-5-iodo-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine
SMILESCC(C)c1cc(OCC2CCC2)c(I)cc1Oc1cnc(N)nc1N
InChIInChI=1S/C18H23IN4O2/c1-10(2)12-6-15(24-9-11-4-3-5-11)13(19)7-14(12)25-16-8-22-18(21)23-17(16)20/h6-8,10-11H,3-5,9H2,1-2H3,(H4,20,21,22,23)
InChIKeyRZNZNJGCSRULMD-UHFFFAOYSA-N
XLogP4.34
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 54.34
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-[4-(cyclobutylmethoxy)-5-iodo-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine?
The IUPAC name of 5-[4-(cyclobutylmethoxy)-5-iodo-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine (CID 177381278) is 5-[4-(cyclobutylmethoxy)-5-iodo-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-(cyclobutylmethoxy)-5-iodo-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-(cyclobutylmethoxy)-5-iodo-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine is CC(C)c1cc(OCC2CCC2)c(I)cc1Oc1cnc(N)nc1N.
What is the InChIKey of 5-[4-(cyclobutylmethoxy)-5-iodo-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine?
The InChIKey is RZNZNJGCSRULMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23IN4O2/c1-10(2)12-6-15(24-9-11-4-3-5-11)13(19)7-14(12)25-16-8-22-18(21)23-17(16)20/h6-8,10-11H,3-5,9H2,1-2H3,(H4,20,21,22,23).
What are the key properties of 5-[4-(cyclobutylmethoxy)-5-iodo-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine?
5-[4-(cyclobutylmethoxy)-5-iodo-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine has a molecular weight of 454.31 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(cyclobutylmethoxy)-5-iodo-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine is sourced from PubChem (CID 177381278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).