6-chloro-5-iodo-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one

C12H17ClIN3O — CID 107913296

IUPAC6-chloro-5-iodo-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one
SMILESCN1CCCCC1CCn1cnc(Cl)c(I)c1=O
InChIInChI=1S/C12H17ClIN3O/c1-16-6-3-2-4-9(16)5-7-17-8-15-11(13)10(14)12(17)18/h8-9H,2-7H2,1H3
InChIKeySWAQBFQDLVLUCA-UHFFFAOYSA-N
MW381.65 g/mol
LogP2.38
Rot. Bonds3

About 6-chloro-5-iodo-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one

6-chloro-5-iodo-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one (PubChem CID 107913296) has the molecular formula C12H17ClIN3O and a molecular weight of 381.65 g/mol. Its IUPAC name is 6-chloro-5-iodo-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-iodo-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one
PubChem CID107913296
Molecular FormulaC12H17ClIN3O
Molecular Weight381.65 g/mol
Exact Mass381.01
IUPAC Name6-chloro-5-iodo-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one
SMILESCN1CCCCC1CCn1cnc(Cl)c(I)c1=O
InChIInChI=1S/C12H17ClIN3O/c1-16-6-3-2-4-9(16)5-7-17-8-15-11(13)10(14)12(17)18/h8-9H,2-7H2,1H3
InChIKeySWAQBFQDLVLUCA-UHFFFAOYSA-N
XLogP2.38
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.65
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-5-iodo-3-pentan-2-ylpyrimidin-4-one
CID 107885732
5-Iodo-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one
CID 107913280
5-Iodo-6-methyl-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one
CID 107913281
5-Iodo-2-methyl-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one
CID 107913282
6-Chloro-2-methyl-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one
CID 107913292
6-Chloro-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one
CID 107913293
5-Amino-6-chloro-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one
CID 107913294
5,6-Dichloro-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one
CID 107913295
6-Chloro-5-iodo-3-(1-oxo-1-piperidin-1-ylpropan-2-yl)pyrimidin-4-one
CID 113604430
5-Bromo-6-chloro-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one
CID 114015212
6-Chloro-5-iodo-3-pentylpyrimidin-4-one
CID 114583754
6-Chloro-5-iodo-3-octylpyrimidin-4-one
CID 114583755

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-iodo-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-5-iodo-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one (CID 107913296) is 6-chloro-5-iodo-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-iodo-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-iodo-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one is CN1CCCCC1CCn1cnc(Cl)c(I)c1=O.
What is the InChIKey of 6-chloro-5-iodo-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one?
The InChIKey is SWAQBFQDLVLUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClIN3O/c1-16-6-3-2-4-9(16)5-7-17-8-15-11(13)10(14)12(17)18/h8-9H,2-7H2,1H3.
What are the key properties of 6-chloro-5-iodo-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one?
6-chloro-5-iodo-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one has a molecular weight of 381.65 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-iodo-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one is sourced from PubChem (CID 107913296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).