4-chloro-6-[4-(2-iodophenoxy)piperidin-1-yl]-2-methylpyrimidine

C16H17ClIN3O — CID 133337360

IUPAC4-chloro-6-[4-(2-iodophenoxy)piperidin-1-yl]-2-methylpyrimidine
SMILESCc1nc(Cl)cc(N2CCC(Oc3ccccc3I)CC2)n1
InChIInChI=1S/C16H17ClIN3O/c1-11-19-15(17)10-16(20-11)21-8-6-12(7-9-21)22-14-5-3-2-4-13(14)18/h2-5,10,12H,6-9H2,1H3
InChIKeyZKLTUNKOJNZVDH-UHFFFAOYSA-N
MW429.69 g/mol
LogP4.09
Rot. Bonds3

About 4-chloro-6-[4-(2-iodophenoxy)piperidin-1-yl]-2-methylpyrimidine

4-chloro-6-[4-(2-iodophenoxy)piperidin-1-yl]-2-methylpyrimidine (PubChem CID 133337360) has the molecular formula C16H17ClIN3O and a molecular weight of 429.69 g/mol. Its IUPAC name is 4-chloro-6-[4-(2-iodophenoxy)piperidin-1-yl]-2-methylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-[4-(2-iodophenoxy)piperidin-1-yl]-2-methylpyrimidine
PubChem CID133337360
Molecular FormulaC16H17ClIN3O
Molecular Weight429.69 g/mol
Exact Mass429.01
IUPAC Name4-chloro-6-[4-(2-iodophenoxy)piperidin-1-yl]-2-methylpyrimidine
SMILESCc1nc(Cl)cc(N2CCC(Oc3ccccc3I)CC2)n1
InChIInChI=1S/C16H17ClIN3O/c1-11-19-15(17)10-16(20-11)21-8-6-12(7-9-21)22-14-5-3-2-4-13(14)18/h2-5,10,12H,6-9H2,1H3
InChIKeyZKLTUNKOJNZVDH-UHFFFAOYSA-N
XLogP4.09
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.69
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[4-(2-iodophenoxy)piperidin-1-yl]-2-methylpyrimidine?
The IUPAC name of 4-chloro-6-[4-(2-iodophenoxy)piperidin-1-yl]-2-methylpyrimidine (CID 133337360) is 4-chloro-6-[4-(2-iodophenoxy)piperidin-1-yl]-2-methylpyrimidine.
What is the SMILES notation for 4-chloro-6-[4-(2-iodophenoxy)piperidin-1-yl]-2-methylpyrimidine?
The canonical SMILES for 4-chloro-6-[4-(2-iodophenoxy)piperidin-1-yl]-2-methylpyrimidine is Cc1nc(Cl)cc(N2CCC(Oc3ccccc3I)CC2)n1.
What is the InChIKey of 4-chloro-6-[4-(2-iodophenoxy)piperidin-1-yl]-2-methylpyrimidine?
The InChIKey is ZKLTUNKOJNZVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClIN3O/c1-11-19-15(17)10-16(20-11)21-8-6-12(7-9-21)22-14-5-3-2-4-13(14)18/h2-5,10,12H,6-9H2,1H3.
What are the key properties of 4-chloro-6-[4-(2-iodophenoxy)piperidin-1-yl]-2-methylpyrimidine?
4-chloro-6-[4-(2-iodophenoxy)piperidin-1-yl]-2-methylpyrimidine has a molecular weight of 429.69 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[4-(2-iodophenoxy)piperidin-1-yl]-2-methylpyrimidine is sourced from PubChem (CID 133337360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).