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

C7H5ClN4OS — CID 80609554

IUPAC3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one
SMILESO=c1ccncn1Cc1nnc(Cl)s1
InChIInChI=1S/C7H5ClN4OS/c8-7-11-10-5(14-7)3-12-4-9-2-1-6(12)13/h1-2,4H,3H2
InChIKeyOACGEPDKBNXCPW-UHFFFAOYSA-N
MW228.66 g/mol
LogP0.80
Rot. Bonds2

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

3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one (PubChem CID 80609554) has the molecular formula C7H5ClN4OS and a molecular weight of 228.66 g/mol. Its IUPAC name is 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one
PubChem CID80609554
Molecular FormulaC7H5ClN4OS
Molecular Weight228.66 g/mol
Exact Mass227.99
IUPAC Name3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one
SMILESO=c1ccncn1Cc1nnc(Cl)s1
InChIInChI=1S/C7H5ClN4OS/c8-7-11-10-5(14-7)3-12-4-9-2-1-6(12)13/h1-2,4H,3H2
InChIKeyOACGEPDKBNXCPW-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

3-[(5-Amino-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one
CID 80608017
5-Bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one
CID 80610240
5-Bromo-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2-methylpyrimidin-4-one
CID 80610473
3-[(5-Chloro-1,3,4-thiadiazol-2-yl)methyl]-5-iodopyrimidin-4-one
CID 80610474
3-[(5-Chloro-1,3,4-thiadiazol-2-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 80610701
3-[(5-Chloro-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidin-4-one
CID 80611441
5-Iodo-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3,4-dihydropyrimidin-4-one
CID 164661581

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one?
The IUPAC name of 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one (CID 80609554) is 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one is O=c1ccncn1Cc1nnc(Cl)s1.
What is the InChIKey of 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one?
The InChIKey is OACGEPDKBNXCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN4OS/c8-7-11-10-5(14-7)3-12-4-9-2-1-6(12)13/h1-2,4H,3H2.
What are the key properties of 3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one?
3-[(5-chloro-1,3,4-thiadiazol-2-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-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 80609554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).