5-iodo-2-(4-piperazin-1-ylphenoxy)pyrimidine

C14H15IN4O — CID 116648737

IUPAC5-iodo-2-(4-piperazin-1-ylphenoxy)pyrimidine
SMILESIc1cnc(Oc2ccc(N3CCNCC3)cc2)nc1
InChIInChI=1S/C14H15IN4O/c15-11-9-17-14(18-10-11)20-13-3-1-12(2-4-13)19-7-5-16-6-8-19/h1-4,9-10,16H,5-8H2
InChIKeyHQHWVHULROEGTB-UHFFFAOYSA-N
MW382.21 g/mol
LogP2.28
Rot. Bonds3

About 5-iodo-2-(4-piperazin-1-ylphenoxy)pyrimidine

5-iodo-2-(4-piperazin-1-ylphenoxy)pyrimidine (PubChem CID 116648737) has the molecular formula C14H15IN4O and a molecular weight of 382.21 g/mol. Its IUPAC name is 5-iodo-2-(4-piperazin-1-ylphenoxy)pyrimidine.

Molecular Properties

Compound Name5-iodo-2-(4-piperazin-1-ylphenoxy)pyrimidine
PubChem CID116648737
Molecular FormulaC14H15IN4O
Molecular Weight382.21 g/mol
Exact Mass382.03
IUPAC Name5-iodo-2-(4-piperazin-1-ylphenoxy)pyrimidine
SMILESIc1cnc(Oc2ccc(N3CCNCC3)cc2)nc1
InChIInChI=1S/C14H15IN4O/c15-11-9-17-14(18-10-11)20-13-3-1-12(2-4-13)19-7-5-16-6-8-19/h1-4,9-10,16H,5-8H2
InChIKeyHQHWVHULROEGTB-UHFFFAOYSA-N
XLogP2.28
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-phenoxyphenyl)piperazine
CID 3017356
2-(4-fluorophenoxy)-5-iodopyrimidine
CID 104839781
5-bromo-4-(4-piperazin-1-ylphenoxy)pyrimidine
CID 115410870
5-chloro-4-(4-piperazin-1-ylphenoxy)pyrimidine
CID 105370183
1-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]piperazine
CID 115410866
1-[4-(3,4-dimethylphenoxy)phenyl]piperazine
CID 39382281
2-(4-piperazin-1-ylphenoxy)ethanol
CID 21363864
(4-piperazin-1-ylphenoxy)boronic acid
CID 162076095
1-[4-[(4-iodophenyl)methyl]phenyl]piperazine
CID 4738775
1-[4-(trifluoromethoxy)phenyl]piperazine;hydrochloride
CID 86767631
2-(4-piperazin-1-ylphenoxy)benzonitrile
CID 115410818
1-[4-(2-fluoropropoxy)phenyl]piperazine
CID 57025823

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(4-piperazin-1-ylphenoxy)pyrimidine?
The IUPAC name of 5-iodo-2-(4-piperazin-1-ylphenoxy)pyrimidine (CID 116648737) is 5-iodo-2-(4-piperazin-1-ylphenoxy)pyrimidine.
What is the SMILES notation for 5-iodo-2-(4-piperazin-1-ylphenoxy)pyrimidine?
The canonical SMILES for 5-iodo-2-(4-piperazin-1-ylphenoxy)pyrimidine is Ic1cnc(Oc2ccc(N3CCNCC3)cc2)nc1.
What is the InChIKey of 5-iodo-2-(4-piperazin-1-ylphenoxy)pyrimidine?
The InChIKey is HQHWVHULROEGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN4O/c15-11-9-17-14(18-10-11)20-13-3-1-12(2-4-13)19-7-5-16-6-8-19/h1-4,9-10,16H,5-8H2.
What are the key properties of 5-iodo-2-(4-piperazin-1-ylphenoxy)pyrimidine?
5-iodo-2-(4-piperazin-1-ylphenoxy)pyrimidine has a molecular weight of 382.21 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(4-piperazin-1-ylphenoxy)pyrimidine is sourced from PubChem (CID 116648737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).