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

C11H14IN5OS — CID 80608205

IUPAC5-iodo-2-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
SMILESCCCNc1nnc(Cn2c(C)ncc(I)c2=O)s1
InChIInChI=1S/C11H14IN5OS/c1-3-4-13-11-16-15-9(19-11)6-17-7(2)14-5-8(12)10(17)18/h5H,3-4,6H2,1-2H3,(H,13,16)
InChIKeyOYWBQKMJJKNRRU-UHFFFAOYSA-N
MW391.24 g/mol
LogP1.88
Rot. Bonds5

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

5-iodo-2-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one (PubChem CID 80608205) has the molecular formula C11H14IN5OS and a molecular weight of 391.24 g/mol. Its IUPAC name is 5-iodo-2-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-2-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
PubChem CID80608205
Molecular FormulaC11H14IN5OS
Molecular Weight391.24 g/mol
Exact Mass391.00
IUPAC Name5-iodo-2-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
SMILESCCCNc1nnc(Cn2c(C)ncc(I)c2=O)s1
InChIInChI=1S/C11H14IN5OS/c1-3-4-13-11-16-15-9(19-11)6-17-7(2)14-5-8(12)10(17)18/h5H,3-4,6H2,1-2H3,(H,13,16)
InChIKeyOYWBQKMJJKNRRU-UHFFFAOYSA-N
XLogP1.88
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.24
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-Fluoro-1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidine-2,4-dione
CID 80608733
1-[[5-(Ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-fluoropyrimidine-2,4-dione
CID 80608817
3-[[5-(Ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-iodopyrimidin-4-one
CID 80607743
3-[(5-Amino-1,3,4-thiadiazol-2-yl)methyl]-5-iodopyrimidin-4-one
CID 80607744
3-[[5-(Ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-2,6-dimethylpyrimidin-4-one
CID 80607826
3-[[5-(Ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1-propylpyrimidine-2,4-dione
CID 80607828
5-Iodo-6-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80607834
3-[[5-(Methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80607917
3-[[5-(Propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80607918
5-Iodo-6-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80607926
1-[[5-(Propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidine-2,4-dione
CID 80608002
3-[[5-(Ethylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80608016

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-2-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one (CID 80608205) is 5-iodo-2-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-2-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-2-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one is CCCNc1nnc(Cn2c(C)ncc(I)c2=O)s1.
What is the InChIKey of 5-iodo-2-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The InChIKey is OYWBQKMJJKNRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14IN5OS/c1-3-4-13-11-16-15-9(19-11)6-17-7(2)14-5-8(12)10(17)18/h5H,3-4,6H2,1-2H3,(H,13,16).
What are the key properties of 5-iodo-2-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
5-iodo-2-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one has a molecular weight of 391.24 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-methyl-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 80608205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).