3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-iodopyrimidin-4-one

C10H10IN3OS — CID 66308425

IUPAC3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-iodopyrimidin-4-one
SMILESCCc1nc(Cn2cncc(I)c2=O)cs1
InChIInChI=1S/C10H10IN3OS/c1-2-9-13-7(5-16-9)4-14-6-12-3-8(11)10(14)15/h3,5-6H,2,4H2,1H3
InChIKeyHKCATEIXZRLDFS-UHFFFAOYSA-N
MW347.18 g/mol
LogP1.92
Rot. Bonds3

About 3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-iodopyrimidin-4-one

3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-iodopyrimidin-4-one (PubChem CID 66308425) has the molecular formula C10H10IN3OS and a molecular weight of 347.18 g/mol. Its IUPAC name is 3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-iodopyrimidin-4-one
PubChem CID66308425
Molecular FormulaC10H10IN3OS
Molecular Weight347.18 g/mol
Exact Mass346.96
IUPAC Name3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-iodopyrimidin-4-one
SMILESCCc1nc(Cn2cncc(I)c2=O)cs1
InChIInChI=1S/C10H10IN3OS/c1-2-9-13-7(5-16-9)4-14-6-12-3-8(11)10(14)15/h3,5-6H,2,4H2,1H3
InChIKeyHKCATEIXZRLDFS-UHFFFAOYSA-N
XLogP1.92
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 51.92
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 3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-iodopyrimidin-4-one (CID 66308425) is 3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-iodopyrimidin-4-one is CCc1nc(Cn2cncc(I)c2=O)cs1.
What is the InChIKey of 3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-iodopyrimidin-4-one?
The InChIKey is HKCATEIXZRLDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10IN3OS/c1-2-9-13-7(5-16-9)4-14-6-12-3-8(11)10(14)15/h3,5-6H,2,4H2,1H3.
What are the key properties of 3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-iodopyrimidin-4-one?
3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-iodopyrimidin-4-one has a molecular weight of 347.18 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 66308425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).