5-iodo-3-(thiophen-2-ylmethyl)pyrimidin-4-one

C9H7IN2OS — CID 66308646

IUPAC5-iodo-3-(thiophen-2-ylmethyl)pyrimidin-4-one
SMILESO=c1c(I)cncn1Cc1cccs1
InChIInChI=1S/C9H7IN2OS/c10-8-4-11-6-12(9(8)13)5-7-2-1-3-14-7/h1-4,6H,5H2
InChIKeyKKCGIOIZTYKAES-UHFFFAOYSA-N
MW318.14 g/mol
LogP1.96
Rot. Bonds2

About 5-iodo-3-(thiophen-2-ylmethyl)pyrimidin-4-one

5-iodo-3-(thiophen-2-ylmethyl)pyrimidin-4-one (PubChem CID 66308646) has the molecular formula C9H7IN2OS and a molecular weight of 318.14 g/mol. Its IUPAC name is 5-iodo-3-(thiophen-2-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-(thiophen-2-ylmethyl)pyrimidin-4-one
PubChem CID66308646
Molecular FormulaC9H7IN2OS
Molecular Weight318.14 g/mol
Exact Mass317.93
IUPAC Name5-iodo-3-(thiophen-2-ylmethyl)pyrimidin-4-one
SMILESO=c1c(I)cncn1Cc1cccs1
InChIInChI=1S/C9H7IN2OS/c10-8-4-11-6-12(9(8)13)5-7-2-1-3-14-7/h1-4,6H,5H2
InChIKeyKKCGIOIZTYKAES-UHFFFAOYSA-N
XLogP1.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-3-(thiophen-2-ylmethyl)pyrimidin-4-one?
The IUPAC name of 5-iodo-3-(thiophen-2-ylmethyl)pyrimidin-4-one (CID 66308646) is 5-iodo-3-(thiophen-2-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-(thiophen-2-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-(thiophen-2-ylmethyl)pyrimidin-4-one is O=c1c(I)cncn1Cc1cccs1.
What is the InChIKey of 5-iodo-3-(thiophen-2-ylmethyl)pyrimidin-4-one?
The InChIKey is KKCGIOIZTYKAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IN2OS/c10-8-4-11-6-12(9(8)13)5-7-2-1-3-14-7/h1-4,6H,5H2.
What are the key properties of 5-iodo-3-(thiophen-2-ylmethyl)pyrimidin-4-one?
5-iodo-3-(thiophen-2-ylmethyl)pyrimidin-4-one has a molecular weight of 318.14 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-(thiophen-2-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 66308646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).