3-[(5-chlorothiadiazol-4-yl)methyl]-2,6-dimethylpyrimidin-4-one

C9H9ClN4OS — CID 63769012

IUPAC3-[(5-chlorothiadiazol-4-yl)methyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2nnsc2Cl)c(C)n1
InChIInChI=1S/C9H9ClN4OS/c1-5-3-8(15)14(6(2)11-5)4-7-9(10)16-13-12-7/h3H,4H2,1-2H3
InChIKeySKSPTXYCIDRESX-UHFFFAOYSA-N
MW256.72 g/mol
LogP1.41
Rot. Bonds2

About 3-[(5-chlorothiadiazol-4-yl)methyl]-2,6-dimethylpyrimidin-4-one

3-[(5-chlorothiadiazol-4-yl)methyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 63769012) has the molecular formula C9H9ClN4OS and a molecular weight of 256.72 g/mol. Its IUPAC name is 3-[(5-chlorothiadiazol-4-yl)methyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-chlorothiadiazol-4-yl)methyl]-2,6-dimethylpyrimidin-4-one
PubChem CID63769012
Molecular FormulaC9H9ClN4OS
Molecular Weight256.72 g/mol
Exact Mass256.02
IUPAC Name3-[(5-chlorothiadiazol-4-yl)methyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2nnsc2Cl)c(C)n1
InChIInChI=1S/C9H9ClN4OS/c1-5-3-8(15)14(6(2)11-5)4-7-9(10)16-13-12-7/h3H,4H2,1-2H3
InChIKeySKSPTXYCIDRESX-UHFFFAOYSA-N
XLogP1.41
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.72
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(5-Chlorothiadiazol-4-yl)methyl]-6-methylpyridin-2-one
CID 60876232
3-[(5-Chlorothiadiazol-4-yl)methyl]-6-methylpyrimidin-4-one
CID 61225132
3-[(5-Chlorothiadiazol-4-yl)methyl]pyrimidin-4-one
CID 63768325
3-[(5-Aminothiadiazol-4-yl)methyl]-2,6-dimethylpyrimidin-4-one
CID 63770601
5-Bromo-3-[(5-chlorothiadiazol-4-yl)methyl]-2-methylpyrimidin-4-one
CID 66307958
5-Bromo-3-[(5-chlorothiadiazol-4-yl)methyl]-6-methylpyrimidin-4-one
CID 66308740
3-[(5-Chlorothiadiazol-4-yl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66340008
3-[(5-Chlorothiadiazol-4-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 66340270
3-[(5-Chlorothiadiazol-4-yl)methyl]-2-methoxy-6-methylpyrimidin-4-one
CID 79366220
2-[(5-Chlorothiadiazol-4-yl)methyl]-5-(dimethylamino)pyridazin-3-one
CID 114395523
2-[(5-Chlorothiadiazol-4-yl)methyl]-5-[ethyl(methyl)amino]pyridazin-3-one
CID 114395567
2-[(5-Chlorothiadiazol-4-yl)methyl]-5-(diethylamino)pyridazin-3-one
CID 114395575

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiadiazol-4-yl)methyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[(5-chlorothiadiazol-4-yl)methyl]-2,6-dimethylpyrimidin-4-one (CID 63769012) is 3-[(5-chlorothiadiazol-4-yl)methyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[(5-chlorothiadiazol-4-yl)methyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[(5-chlorothiadiazol-4-yl)methyl]-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(Cc2nnsc2Cl)c(C)n1.
What is the InChIKey of 3-[(5-chlorothiadiazol-4-yl)methyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is SKSPTXYCIDRESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4OS/c1-5-3-8(15)14(6(2)11-5)4-7-9(10)16-13-12-7/h3H,4H2,1-2H3.
What are the key properties of 3-[(5-chlorothiadiazol-4-yl)methyl]-2,6-dimethylpyrimidin-4-one?
3-[(5-chlorothiadiazol-4-yl)methyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 256.72 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiadiazol-4-yl)methyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 63769012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).