6-chloro-5-iodo-3-(2-propylsulfonylethyl)pyrimidin-4-one

C9H12ClIN2O3S — CID 106728652

IUPAC6-chloro-5-iodo-3-(2-propylsulfonylethyl)pyrimidin-4-one
SMILESCCCS(=O)(=O)CCn1cnc(Cl)c(I)c1=O
InChIInChI=1S/C9H12ClIN2O3S/c1-2-4-17(15,16)5-3-13-6-12-8(10)7(11)9(13)14/h6H,2-5H2,1H3
InChIKeyNUWIRWNJVQFEEF-UHFFFAOYSA-N
MW390.63 g/mol
LogP1.33
Rot. Bonds5

About 6-chloro-5-iodo-3-(2-propylsulfonylethyl)pyrimidin-4-one

6-chloro-5-iodo-3-(2-propylsulfonylethyl)pyrimidin-4-one (PubChem CID 106728652) has the molecular formula C9H12ClIN2O3S and a molecular weight of 390.63 g/mol. Its IUPAC name is 6-chloro-5-iodo-3-(2-propylsulfonylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-iodo-3-(2-propylsulfonylethyl)pyrimidin-4-one
PubChem CID106728652
Molecular FormulaC9H12ClIN2O3S
Molecular Weight390.63 g/mol
Exact Mass389.93
IUPAC Name6-chloro-5-iodo-3-(2-propylsulfonylethyl)pyrimidin-4-one
SMILESCCCS(=O)(=O)CCn1cnc(Cl)c(I)c1=O
InChIInChI=1S/C9H12ClIN2O3S/c1-2-4-17(15,16)5-3-13-6-12-8(10)7(11)9(13)14/h6H,2-5H2,1H3
InChIKeyNUWIRWNJVQFEEF-UHFFFAOYSA-N
XLogP1.33
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.63
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Iodo-3-(3-methylsulfonylpropyl)pyrimidin-4-one
CID 66308221
5-Iodo-3-(2-methylsulfonylethyl)pyrimidin-4-one
CID 66308843
3-(3-Ethylsulfonylpropyl)-5-iodopyrimidin-4-one
CID 66309911
3-(2-Ethylsulfonylethyl)-5-iodopyrimidin-4-one
CID 66310338
5-Iodo-6-methyl-3-(3-methylsulfonylpropyl)pyrimidin-4-one
CID 66340428
3-(2-Ethylsulfonylethyl)-5-iodo-6-methylpyrimidin-4-one
CID 66340434
5-Iodo-6-methyl-3-(2-methylsulfonylethyl)pyrimidin-4-one
CID 66341319
3-(3-Ethylsulfonylpropyl)-5-iodo-6-methylpyrimidin-4-one
CID 66341988
5-Iodo-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728593
5-Iodo-3-(2-propylsulfonylethyl)pyrimidin-4-one
CID 106728594
3-(2-Tert-butylsulfonylethyl)-5-iodopyrimidin-4-one
CID 106728595
5-Iodo-6-methyl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728596

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-iodo-3-(2-propylsulfonylethyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-5-iodo-3-(2-propylsulfonylethyl)pyrimidin-4-one (CID 106728652) is 6-chloro-5-iodo-3-(2-propylsulfonylethyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-iodo-3-(2-propylsulfonylethyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-iodo-3-(2-propylsulfonylethyl)pyrimidin-4-one is CCCS(=O)(=O)CCn1cnc(Cl)c(I)c1=O.
What is the InChIKey of 6-chloro-5-iodo-3-(2-propylsulfonylethyl)pyrimidin-4-one?
The InChIKey is NUWIRWNJVQFEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClIN2O3S/c1-2-4-17(15,16)5-3-13-6-12-8(10)7(11)9(13)14/h6H,2-5H2,1H3.
What are the key properties of 6-chloro-5-iodo-3-(2-propylsulfonylethyl)pyrimidin-4-one?
6-chloro-5-iodo-3-(2-propylsulfonylethyl)pyrimidin-4-one has a molecular weight of 390.63 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-iodo-3-(2-propylsulfonylethyl)pyrimidin-4-one is sourced from PubChem (CID 106728652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).