5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-piperazin-1-ylethyl)pyrimidine-2,4-diamine

C20H29IN6O2 — CID 44573329

IUPAC5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-piperazin-1-ylethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(C(C)C)c(Oc2cnc(NCCN3CCNCC3)nc2N)cc1I
InChIInChI=1S/C20H29IN6O2/c1-13(2)14-10-17(28-3)15(21)11-16(14)29-18-12-25-20(26-19(18)22)24-6-9-27-7-4-23-5-8-27/h10-13,23H,4-9H2,1-3H3,(H3,22,24,25,26)
InChIKeyXSLRIMWVCONACE-UHFFFAOYSA-N
MW512.40 g/mol
LogP2.90
Rot. Bonds8

About 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-piperazin-1-ylethyl)pyrimidine-2,4-diamine

5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-piperazin-1-ylethyl)pyrimidine-2,4-diamine (PubChem CID 44573329) has the molecular formula C20H29IN6O2 and a molecular weight of 512.40 g/mol. Its IUPAC name is 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-piperazin-1-ylethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-piperazin-1-ylethyl)pyrimidine-2,4-diamine
PubChem CID44573329
Molecular FormulaC20H29IN6O2
Molecular Weight512.40 g/mol
Exact Mass512.14
IUPAC Name5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-piperazin-1-ylethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(C(C)C)c(Oc2cnc(NCCN3CCNCC3)nc2N)cc1I
InChIInChI=1S/C20H29IN6O2/c1-13(2)14-10-17(28-3)15(21)11-16(14)29-18-12-25-20(26-19(18)22)24-6-9-27-7-4-23-5-8-27/h10-13,23H,4-9H2,1-3H3,(H3,22,24,25,26)
InChIKeyXSLRIMWVCONACE-UHFFFAOYSA-N
XLogP2.90
TPSA97.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.40
LogP ≤ 52.90
H-Bond Donors ≤ 53
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-piperazin-1-ylethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-piperazin-1-ylethyl)pyrimidine-2,4-diamine (CID 44573329) is 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-piperazin-1-ylethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-piperazin-1-ylethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-piperazin-1-ylethyl)pyrimidine-2,4-diamine is COc1cc(C(C)C)c(Oc2cnc(NCCN3CCNCC3)nc2N)cc1I.
What is the InChIKey of 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-piperazin-1-ylethyl)pyrimidine-2,4-diamine?
The InChIKey is XSLRIMWVCONACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29IN6O2/c1-13(2)14-10-17(28-3)15(21)11-16(14)29-18-12-25-20(26-19(18)22)24-6-9-27-7-4-23-5-8-27/h10-13,23H,4-9H2,1-3H3,(H3,22,24,25,26).
What are the key properties of 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-piperazin-1-ylethyl)pyrimidine-2,4-diamine?
5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-piperazin-1-ylethyl)pyrimidine-2,4-diamine has a molecular weight of 512.40 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 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-piperazin-1-ylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 44573329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).