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

C9H10IN5OS — CID 80608115

IUPAC5-iodo-2-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
SMILESCNc1nnc(Cn2c(C)ncc(I)c2=O)s1
InChIInChI=1S/C9H10IN5OS/c1-5-12-3-6(10)8(16)15(5)4-7-13-14-9(11-2)17-7/h3H,4H2,1-2H3,(H,11,14)
InChIKeyIQKPOUUAABJUAO-UHFFFAOYSA-N
MW363.18 g/mol
LogP1.10
Rot. Bonds3

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

5-iodo-2-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one (PubChem CID 80608115) has the molecular formula C9H10IN5OS and a molecular weight of 363.18 g/mol. Its IUPAC name is 5-iodo-2-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-2-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
PubChem CID80608115
Molecular FormulaC9H10IN5OS
Molecular Weight363.18 g/mol
Exact Mass362.97
IUPAC Name5-iodo-2-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
SMILESCNc1nnc(Cn2c(C)ncc(I)c2=O)s1
InChIInChI=1S/C9H10IN5OS/c1-5-12-3-6(10)8(16)15(5)4-7-13-14-9(11-2)17-7/h3H,4H2,1-2H3,(H,11,14)
InChIKeyIQKPOUUAABJUAO-UHFFFAOYSA-N
XLogP1.10
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.18
LogP ≤ 51.10
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-iodo-6-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80607834
5-iodo-2-methyl-3-[2-(methylamino)ethyl]pyrimidin-4-one
CID 66341162
3-[(4-ethylphenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 66342037
5-iodo-2-methyl-3-(pyridin-4-ylmethyl)pyrimidin-4-one
CID 66342033
5-bromo-6-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one
CID 80608564
1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one
CID 81319879
3-(2-chloroethyl)-5-iodo-2-methylpyrimidin-4-one
CID 66340468
3-[(5-chloropyrazin-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 103054602
3-[2-(diethylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one
CID 66342470
3-(3-bromo-2-methylpropyl)-5-iodo-2-methylpyrimidin-4-one
CID 66341136
N-methyl-5-[(4-methylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 80608004
methyl 2-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)acetate
CID 66342694

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-2-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one (CID 80608115) is 5-iodo-2-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-2-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-2-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one is CNc1nnc(Cn2c(C)ncc(I)c2=O)s1.
What is the InChIKey of 5-iodo-2-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
The InChIKey is IQKPOUUAABJUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10IN5OS/c1-5-12-3-6(10)8(16)15(5)4-7-13-14-9(11-2)17-7/h3H,4H2,1-2H3,(H,11,14).
What are the key properties of 5-iodo-2-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one?
5-iodo-2-methyl-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one has a molecular weight of 363.18 g/mol, XLogP of 1.10, 3 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-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 80608115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).