3-(2-tert-butylsulfonylethyl)-5-iodopyrimidin-4-one

C10H15IN2O3S — CID 106728595

IUPAC3-(2-tert-butylsulfonylethyl)-5-iodopyrimidin-4-one
SMILESCC(C)(C)S(=O)(=O)CCn1cncc(I)c1=O
InChIInChI=1S/C10H15IN2O3S/c1-10(2,3)17(15,16)5-4-13-7-12-6-8(11)9(13)14/h6-7H,4-5H2,1-3H3
InChIKeyHIWFMJJKHSBLTN-UHFFFAOYSA-N
MW370.21 g/mol
LogP1.06
Rot. Bonds3

About 3-(2-tert-butylsulfonylethyl)-5-iodopyrimidin-4-one

3-(2-tert-butylsulfonylethyl)-5-iodopyrimidin-4-one (PubChem CID 106728595) has the molecular formula C10H15IN2O3S and a molecular weight of 370.21 g/mol. Its IUPAC name is 3-(2-tert-butylsulfonylethyl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-(2-tert-butylsulfonylethyl)-5-iodopyrimidin-4-one
PubChem CID106728595
Molecular FormulaC10H15IN2O3S
Molecular Weight370.21 g/mol
Exact Mass369.98
IUPAC Name3-(2-tert-butylsulfonylethyl)-5-iodopyrimidin-4-one
SMILESCC(C)(C)S(=O)(=O)CCn1cncc(I)c1=O
InChIInChI=1S/C10H15IN2O3S/c1-10(2,3)17(15,16)5-4-13-7-12-6-8(11)9(13)14/h6-7H,4-5H2,1-3H3
InChIKeyHIWFMJJKHSBLTN-UHFFFAOYSA-N
XLogP1.06
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 51.06
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
5-Bromo-3-[2-(ethanesulfonyl)ethyl]-3,4-dihydropyrimidin-4-one
CID 66309139
3-(3-Ethylsulfonylpropyl)-5-iodopyrimidin-4-one
CID 66309911
5-Iodo-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one
CID 66309943
3-(2-Ethylsulfonylethyl)-5-iodopyrimidin-4-one
CID 66310338
3-(3-Ethylsulfonylpropyl)-5-iodo-2-methylpyrimidin-4-one
CID 66339820
3-(2-Ethylsulfonylethyl)-5-iodo-6-methylpyrimidin-4-one
CID 66340434
3-(2-Ethylsulfonylethyl)-5-iodo-2-methylpyrimidin-4-one
CID 66340694
5-Iodo-6-methyl-3-(2-methylsulfonylethyl)pyrimidin-4-one
CID 66341319
5-Iodo-2-methyl-3-(3-methylsulfonylpropyl)pyrimidin-4-one
CID 66341823
3-(3-Ethylsulfonylpropyl)-5-iodo-6-methylpyrimidin-4-one
CID 66341988

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylsulfonylethyl)-5-iodopyrimidin-4-one?
The IUPAC name of 3-(2-tert-butylsulfonylethyl)-5-iodopyrimidin-4-one (CID 106728595) is 3-(2-tert-butylsulfonylethyl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-(2-tert-butylsulfonylethyl)-5-iodopyrimidin-4-one?
The canonical SMILES for 3-(2-tert-butylsulfonylethyl)-5-iodopyrimidin-4-one is CC(C)(C)S(=O)(=O)CCn1cncc(I)c1=O.
What is the InChIKey of 3-(2-tert-butylsulfonylethyl)-5-iodopyrimidin-4-one?
The InChIKey is HIWFMJJKHSBLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15IN2O3S/c1-10(2,3)17(15,16)5-4-13-7-12-6-8(11)9(13)14/h6-7H,4-5H2,1-3H3.
What are the key properties of 3-(2-tert-butylsulfonylethyl)-5-iodopyrimidin-4-one?
3-(2-tert-butylsulfonylethyl)-5-iodopyrimidin-4-one has a molecular weight of 370.21 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylsulfonylethyl)-5-iodopyrimidin-4-one is sourced from PubChem (CID 106728595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).