3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodo-2-methylpyrimidin-4-one

C10H12IN5OS — CID 80608294

IUPAC3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCCNc1nnc(Cn2c(C)ncc(I)c2=O)s1
InChIInChI=1S/C10H12IN5OS/c1-3-12-10-15-14-8(18-10)5-16-6(2)13-4-7(11)9(16)17/h4H,3,5H2,1-2H3,(H,12,15)
InChIKeyYYYLXICDXKNFHG-UHFFFAOYSA-N
MW377.21 g/mol
LogP1.49
Rot. Bonds4

About 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodo-2-methylpyrimidin-4-one

3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 80608294) has the molecular formula C10H12IN5OS and a molecular weight of 377.21 g/mol. Its IUPAC name is 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID80608294
Molecular FormulaC10H12IN5OS
Molecular Weight377.21 g/mol
Exact Mass376.98
IUPAC Name3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCCNc1nnc(Cn2c(C)ncc(I)c2=O)s1
InChIInChI=1S/C10H12IN5OS/c1-3-12-10-15-14-8(18-10)5-16-6(2)13-4-7(11)9(16)17/h4H,3,5H2,1-2H3,(H,12,15)
InChIKeyYYYLXICDXKNFHG-UHFFFAOYSA-N
XLogP1.49
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.21
LogP ≤ 51.49
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)-1,3,4-thiadiazol-2-yl]methyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodo-2-methylpyrimidin-4-one (CID 80608294) is 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodo-2-methylpyrimidin-4-one is CCNc1nnc(Cn2c(C)ncc(I)c2=O)s1.
What is the InChIKey of 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is YYYLXICDXKNFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12IN5OS/c1-3-12-10-15-14-8(18-10)5-16-6(2)13-4-7(11)9(16)17/h4H,3,5H2,1-2H3,(H,12,15).
What are the key properties of 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodo-2-methylpyrimidin-4-one?
3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 377.21 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 80608294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).