5-iodo-6-methyl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one

C10H15IN2O3S — CID 106728596

IUPAC5-iodo-6-methyl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
SMILESCc1ncn(CCS(=O)(=O)C(C)C)c(=O)c1I
InChIInChI=1S/C10H15IN2O3S/c1-7(2)17(15,16)5-4-13-6-12-8(3)9(11)10(13)14/h6-7H,4-5H2,1-3H3
InChIKeyHZEPQDGHEMCTGW-UHFFFAOYSA-N
MW370.21 g/mol
LogP0.98
Rot. Bonds4

About 5-iodo-6-methyl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one

5-iodo-6-methyl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one (PubChem CID 106728596) has the molecular formula C10H15IN2O3S and a molecular weight of 370.21 g/mol. Its IUPAC name is 5-iodo-6-methyl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-6-methyl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
PubChem CID106728596
Molecular FormulaC10H15IN2O3S
Molecular Weight370.21 g/mol
Exact Mass369.98
IUPAC Name5-iodo-6-methyl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
SMILESCc1ncn(CCS(=O)(=O)C(C)C)c(=O)c1I
InChIInChI=1S/C10H15IN2O3S/c1-7(2)17(15,16)5-4-13-6-12-8(3)9(11)10(13)14/h6-7H,4-5H2,1-3H3
InChIKeyHZEPQDGHEMCTGW-UHFFFAOYSA-N
XLogP0.98
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-6-methyl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one?
The IUPAC name of 5-iodo-6-methyl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one (CID 106728596) is 5-iodo-6-methyl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one.
What is the SMILES notation for 5-iodo-6-methyl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one?
The canonical SMILES for 5-iodo-6-methyl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one is Cc1ncn(CCS(=O)(=O)C(C)C)c(=O)c1I.
What is the InChIKey of 5-iodo-6-methyl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one?
The InChIKey is HZEPQDGHEMCTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15IN2O3S/c1-7(2)17(15,16)5-4-13-6-12-8(3)9(11)10(13)14/h6-7H,4-5H2,1-3H3.
What are the key properties of 5-iodo-6-methyl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one?
5-iodo-6-methyl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one has a molecular weight of 370.21 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-methyl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one is sourced from PubChem (CID 106728596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).