3-[(5-chlorothiadiazol-4-yl)methyl]pyrimidin-4-one

C7H5ClN4OS — CID 63768325

IUPAC3-[(5-chlorothiadiazol-4-yl)methyl]pyrimidin-4-one
SMILESO=c1ccncn1Cc1nnsc1Cl
InChIInChI=1S/C7H5ClN4OS/c8-7-5(10-11-14-7)3-12-4-9-2-1-6(12)13/h1-2,4H,3H2
InChIKeyMVJINFQOJFDTMJ-UHFFFAOYSA-N
MW228.66 g/mol
LogP0.80
Rot. Bonds2

About 3-[(5-chlorothiadiazol-4-yl)methyl]pyrimidin-4-one

3-[(5-chlorothiadiazol-4-yl)methyl]pyrimidin-4-one (PubChem CID 63768325) has the molecular formula C7H5ClN4OS and a molecular weight of 228.66 g/mol. Its IUPAC name is 3-[(5-chlorothiadiazol-4-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-chlorothiadiazol-4-yl)methyl]pyrimidin-4-one
PubChem CID63768325
Molecular FormulaC7H5ClN4OS
Molecular Weight228.66 g/mol
Exact Mass227.99
IUPAC Name3-[(5-chlorothiadiazol-4-yl)methyl]pyrimidin-4-one
SMILESO=c1ccncn1Cc1nnsc1Cl
InChIInChI=1S/C7H5ClN4OS/c8-7-5(10-11-14-7)3-12-4-9-2-1-6(12)13/h1-2,4H,3H2
InChIKeyMVJINFQOJFDTMJ-UHFFFAOYSA-N
XLogP0.80
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.66
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(5-Chlorothiadiazol-4-yl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 32378732
3-[(5-Chlorothiadiazol-4-yl)methyl]-6-methylpyrimidin-4-one
CID 61225132
3-[(5-Chlorothiadiazol-4-yl)methyl]-2,6-dimethylpyrimidin-4-one
CID 63769012
3-[(5-Aminothiadiazol-4-yl)methyl]pyrimidin-4-one
CID 63770615
3-[(5-Chlorothiadiazol-4-yl)methyl]-1-methylpyrimidine-2,4-dione
CID 63800337
5-Bromo-3-[(5-chlorothiadiazol-4-yl)methyl]-2-methylpyrimidin-4-one
CID 66307958
5-Bromo-3-[(5-chlorothiadiazol-4-yl)methyl]pyrimidin-4-one
CID 66308483
3-[(5-Chlorothiadiazol-4-yl)methyl]-5-iodopyrimidin-4-one
CID 66308850
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

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiadiazol-4-yl)methyl]pyrimidin-4-one?
The IUPAC name of 3-[(5-chlorothiadiazol-4-yl)methyl]pyrimidin-4-one (CID 63768325) is 3-[(5-chlorothiadiazol-4-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 3-[(5-chlorothiadiazol-4-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 3-[(5-chlorothiadiazol-4-yl)methyl]pyrimidin-4-one is O=c1ccncn1Cc1nnsc1Cl.
What is the InChIKey of 3-[(5-chlorothiadiazol-4-yl)methyl]pyrimidin-4-one?
The InChIKey is MVJINFQOJFDTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN4OS/c8-7-5(10-11-14-7)3-12-4-9-2-1-6(12)13/h1-2,4H,3H2.
What are the key properties of 3-[(5-chlorothiadiazol-4-yl)methyl]pyrimidin-4-one?
3-[(5-chlorothiadiazol-4-yl)methyl]pyrimidin-4-one has a molecular weight of 228.66 g/mol, XLogP of 0.80, 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]pyrimidin-4-one is sourced from PubChem (CID 63768325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).