3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-5-iodopyrimidin-4-one

C9H10IN5OS — CID 66309512

IUPAC3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-5-iodopyrimidin-4-one
SMILESCCNc1snnc1Cn1cncc(I)c1=O
InChIInChI=1S/C9H10IN5OS/c1-2-12-8-7(13-14-17-8)4-15-5-11-3-6(10)9(15)16/h3,5,12H,2,4H2,1H3
InChIKeyDGNMIDBPJPCXBU-UHFFFAOYSA-N
MW363.18 g/mol
LogP1.18
Rot. Bonds4

About 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-5-iodopyrimidin-4-one

3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-5-iodopyrimidin-4-one (PubChem CID 66309512) has the molecular formula C9H10IN5OS and a molecular weight of 363.18 g/mol. Its IUPAC name is 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-5-iodopyrimidin-4-one
PubChem CID66309512
Molecular FormulaC9H10IN5OS
Molecular Weight363.18 g/mol
Exact Mass362.97
IUPAC Name3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-5-iodopyrimidin-4-one
SMILESCCNc1snnc1Cn1cncc(I)c1=O
InChIInChI=1S/C9H10IN5OS/c1-2-12-8-7(13-14-17-8)4-15-5-11-3-6(10)9(15)16/h3,5,12H,2,4H2,1H3
InChIKeyDGNMIDBPJPCXBU-UHFFFAOYSA-N
XLogP1.18
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.18
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[5-(ethylamino)thiadiazol-4-yl]methyl]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-5-iodopyrimidin-4-one (CID 66309512) is 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-5-iodopyrimidin-4-one is CCNc1snnc1Cn1cncc(I)c1=O.
What is the InChIKey of 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-5-iodopyrimidin-4-one?
The InChIKey is DGNMIDBPJPCXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10IN5OS/c1-2-12-8-7(13-14-17-8)4-15-5-11-3-6(10)9(15)16/h3,5,12H,2,4H2,1H3.
What are the key properties of 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-5-iodopyrimidin-4-one?
3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-5-iodopyrimidin-4-one has a molecular weight of 363.18 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(ethylamino)thiadiazol-4-yl]methyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 66309512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).