5-[5-iodo-4-(1-piperidin-2-ylethoxy)-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine

C20H28IN5O2 — CID 67053463

IUPAC5-[5-iodo-4-(1-piperidin-2-ylethoxy)-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine
SMILESCC(C)c1cc(OC(C)C2CCCCN2)c(I)cc1Oc1cnc(N)nc1N
InChIInChI=1S/C20H28IN5O2/c1-11(2)13-8-17(27-12(3)15-6-4-5-7-24-15)14(21)9-16(13)28-18-10-25-20(23)26-19(18)22/h8-12,15,24H,4-7H2,1-3H3,(H4,22,23,25,26)
InChIKeyOXMPXVNYKUASFN-UHFFFAOYSA-N
MW497.38 g/mol
LogP4.07
Rot. Bonds6

About 5-[5-iodo-4-(1-piperidin-2-ylethoxy)-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine

5-[5-iodo-4-(1-piperidin-2-ylethoxy)-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine (PubChem CID 67053463) has the molecular formula C20H28IN5O2 and a molecular weight of 497.38 g/mol. Its IUPAC name is 5-[5-iodo-4-(1-piperidin-2-ylethoxy)-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[5-iodo-4-(1-piperidin-2-ylethoxy)-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine
PubChem CID67053463
Molecular FormulaC20H28IN5O2
Molecular Weight497.38 g/mol
Exact Mass497.13
IUPAC Name5-[5-iodo-4-(1-piperidin-2-ylethoxy)-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine
SMILESCC(C)c1cc(OC(C)C2CCCCN2)c(I)cc1Oc1cnc(N)nc1N
InChIInChI=1S/C20H28IN5O2/c1-11(2)13-8-17(27-12(3)15-6-4-5-7-24-15)14(21)9-16(13)28-18-10-25-20(23)26-19(18)22/h8-12,15,24H,4-7H2,1-3H3,(H4,22,23,25,26)
InChIKeyOXMPXVNYKUASFN-UHFFFAOYSA-N
XLogP4.07
TPSA108.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 54.07
H-Bond Donors ≤ 53
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 5-[5-iodo-4-(1-piperidin-2-ylethoxy)-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine?
The IUPAC name of 5-[5-iodo-4-(1-piperidin-2-ylethoxy)-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine (CID 67053463) is 5-[5-iodo-4-(1-piperidin-2-ylethoxy)-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[5-iodo-4-(1-piperidin-2-ylethoxy)-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[5-iodo-4-(1-piperidin-2-ylethoxy)-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine is CC(C)c1cc(OC(C)C2CCCCN2)c(I)cc1Oc1cnc(N)nc1N.
What is the InChIKey of 5-[5-iodo-4-(1-piperidin-2-ylethoxy)-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine?
The InChIKey is OXMPXVNYKUASFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28IN5O2/c1-11(2)13-8-17(27-12(3)15-6-4-5-7-24-15)14(21)9-16(13)28-18-10-25-20(23)26-19(18)22/h8-12,15,24H,4-7H2,1-3H3,(H4,22,23,25,26).
What are the key properties of 5-[5-iodo-4-(1-piperidin-2-ylethoxy)-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine?
5-[5-iodo-4-(1-piperidin-2-ylethoxy)-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine has a molecular weight of 497.38 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-iodo-4-(1-piperidin-2-ylethoxy)-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine is sourced from PubChem (CID 67053463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).