1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-chloropyrimidine-2,4-dione

C7H6ClN5O2S — CID 80608829

IUPAC1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-chloropyrimidine-2,4-dione
SMILESNc1nnc(Cn2cc(Cl)c(=O)[nH]c2=O)s1
InChIInChI=1S/C7H6ClN5O2S/c8-3-1-13(7(15)10-5(3)14)2-4-11-12-6(9)16-4/h1H,2H2,(H2,9,12)(H,10,14,15)
InChIKeyZQIADSQNFMCDLD-UHFFFAOYSA-N
MW259.68 g/mol
LogP-0.33
Rot. Bonds2

About 1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-chloropyrimidine-2,4-dione

1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-chloropyrimidine-2,4-dione (PubChem CID 80608829) has the molecular formula C7H6ClN5O2S and a molecular weight of 259.68 g/mol. Its IUPAC name is 1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-chloropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-chloropyrimidine-2,4-dione
PubChem CID80608829
Molecular FormulaC7H6ClN5O2S
Molecular Weight259.68 g/mol
Exact Mass258.99
IUPAC Name1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-chloropyrimidine-2,4-dione
SMILESNc1nnc(Cn2cc(Cl)c(=O)[nH]c2=O)s1
InChIInChI=1S/C7H6ClN5O2S/c8-3-1-13(7(15)10-5(3)14)2-4-11-12-6(9)16-4/h1H,2H2,(H2,9,12)(H,10,14,15)
InChIKeyZQIADSQNFMCDLD-UHFFFAOYSA-N
XLogP-0.33
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.68
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-chloropyrimidine-2,4-dione?
The IUPAC name of 1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-chloropyrimidine-2,4-dione (CID 80608829) is 1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-chloropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-chloropyrimidine-2,4-dione?
The canonical SMILES for 1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-chloropyrimidine-2,4-dione is Nc1nnc(Cn2cc(Cl)c(=O)[nH]c2=O)s1.
What is the InChIKey of 1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-chloropyrimidine-2,4-dione?
The InChIKey is ZQIADSQNFMCDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN5O2S/c8-3-1-13(7(15)10-5(3)14)2-4-11-12-6(9)16-4/h1H,2H2,(H2,9,12)(H,10,14,15).
What are the key properties of 1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-chloropyrimidine-2,4-dione?
1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-chloropyrimidine-2,4-dione has a molecular weight of 259.68 g/mol, XLogP of -0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-chloropyrimidine-2,4-dione is sourced from PubChem (CID 80608829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).