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

C10H12IN5OS — CID 80609089

IUPAC5-iodo-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
SMILESCCCNc1nnc(Cn2cncc(I)c2=O)s1
InChIInChI=1S/C10H12IN5OS/c1-2-3-13-10-15-14-8(18-10)5-16-6-12-4-7(11)9(16)17/h4,6H,2-3,5H2,1H3,(H,13,15)
InChIKeyFBCKHSXNMBCJBJ-UHFFFAOYSA-N
MW377.21 g/mol
LogP1.57
Rot. Bonds5

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

5-iodo-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one (PubChem CID 80609089) has the molecular formula C10H12IN5OS and a molecular weight of 377.21 g/mol. Its IUPAC name is 5-iodo-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
PubChem CID80609089
Molecular FormulaC10H12IN5OS
Molecular Weight377.21 g/mol
Exact Mass376.98
IUPAC Name5-iodo-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
SMILESCCCNc1nnc(Cn2cncc(I)c2=O)s1
InChIInChI=1S/C10H12IN5OS/c1-2-3-13-10-15-14-8(18-10)5-16-6-12-4-7(11)9(16)17/h4,6H,2-3,5H2,1H3,(H,13,15)
InChIKeyFBCKHSXNMBCJBJ-UHFFFAOYSA-N
XLogP1.57
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.21
LogP ≤ 51.57
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 5-iodo-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one (CID 80609089) is 5-iodo-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one is CCCNc1nnc(Cn2cncc(I)c2=O)s1.
What is the InChIKey of 5-iodo-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The InChIKey is FBCKHSXNMBCJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12IN5OS/c1-2-3-13-10-15-14-8(18-10)5-16-6-12-4-7(11)9(16)17/h4,6H,2-3,5H2,1H3,(H,13,15).
What are the key properties of 5-iodo-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
5-iodo-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one has a molecular weight of 377.21 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 80609089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).