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

C21H30IN5O2 — CID 44573327

IUPAC5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-piperidin-1-ylethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(C(C)C)c(Oc2cnc(NCCN3CCCCC3)nc2N)cc1I
InChIInChI=1S/C21H30IN5O2/c1-14(2)15-11-18(28-3)16(22)12-17(15)29-19-13-25-21(26-20(19)23)24-7-10-27-8-5-4-6-9-27/h11-14H,4-10H2,1-3H3,(H3,23,24,25,26)
InChIKeyQWGYVISNASORKE-UHFFFAOYSA-N
MW511.41 g/mol
LogP4.49
Rot. Bonds8

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

5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-piperidin-1-ylethyl)pyrimidine-2,4-diamine (PubChem CID 44573327) has the molecular formula C21H30IN5O2 and a molecular weight of 511.41 g/mol. Its IUPAC name is 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-piperidin-1-ylethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-piperidin-1-ylethyl)pyrimidine-2,4-diamine
PubChem CID44573327
Molecular FormulaC21H30IN5O2
Molecular Weight511.41 g/mol
Exact Mass511.14
IUPAC Name5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-piperidin-1-ylethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(C(C)C)c(Oc2cnc(NCCN3CCCCC3)nc2N)cc1I
InChIInChI=1S/C21H30IN5O2/c1-14(2)15-11-18(28-3)16(22)12-17(15)29-19-13-25-21(26-20(19)23)24-7-10-27-8-5-4-6-9-27/h11-14H,4-10H2,1-3H3,(H3,23,24,25,26)
InChIKeyQWGYVISNASORKE-UHFFFAOYSA-N
XLogP4.49
TPSA85.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.41
LogP ≤ 54.49
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 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-piperidin-1-ylethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-piperidin-1-ylethyl)pyrimidine-2,4-diamine (CID 44573327) is 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-piperidin-1-ylethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-piperidin-1-ylethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-piperidin-1-ylethyl)pyrimidine-2,4-diamine is COc1cc(C(C)C)c(Oc2cnc(NCCN3CCCCC3)nc2N)cc1I.
What is the InChIKey of 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-piperidin-1-ylethyl)pyrimidine-2,4-diamine?
The InChIKey is QWGYVISNASORKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30IN5O2/c1-14(2)15-11-18(28-3)16(22)12-17(15)29-19-13-25-21(26-20(19)23)24-7-10-27-8-5-4-6-9-27/h11-14H,4-10H2,1-3H3,(H3,23,24,25,26).
What are the key properties of 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-piperidin-1-ylethyl)pyrimidine-2,4-diamine?
5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-piperidin-1-ylethyl)pyrimidine-2,4-diamine has a molecular weight of 511.41 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-piperidin-1-ylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 44573327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).