2-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole

C11H12ClN5S2 — CID 52875281

IUPAC2-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole
SMILESCc1nc(Cl)cc(Sc2nnc(N3CCCC3)s2)n1
InChIInChI=1S/C11H12ClN5S2/c1-7-13-8(12)6-9(14-7)18-11-16-15-10(19-11)17-4-2-3-5-17/h6H,2-5H2,1H3
InChIKeyGNOHIZDPWRUMCF-UHFFFAOYSA-N
MW313.84 g/mol
LogP3.04
Rot. Bonds3

About 2-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole

2-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole (PubChem CID 52875281) has the molecular formula C11H12ClN5S2 and a molecular weight of 313.84 g/mol. Its IUPAC name is 2-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole
PubChem CID52875281
Molecular FormulaC11H12ClN5S2
Molecular Weight313.84 g/mol
Exact Mass313.02
IUPAC Name2-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole
SMILESCc1nc(Cl)cc(Sc2nnc(N3CCCC3)s2)n1
InChIInChI=1S/C11H12ClN5S2/c1-7-13-8(12)6-9(14-7)18-11-16-15-10(19-11)17-4-2-3-5-17/h6H,2-5H2,1H3
InChIKeyGNOHIZDPWRUMCF-UHFFFAOYSA-N
XLogP3.04
TPSA54.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.84
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole?
The IUPAC name of 2-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole (CID 52875281) is 2-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole is Cc1nc(Cl)cc(Sc2nnc(N3CCCC3)s2)n1.
What is the InChIKey of 2-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole?
The InChIKey is GNOHIZDPWRUMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5S2/c1-7-13-8(12)6-9(14-7)18-11-16-15-10(19-11)17-4-2-3-5-17/h6H,2-5H2,1H3.
What are the key properties of 2-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole?
2-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole has a molecular weight of 313.84 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-5-pyrrolidin-1-yl-1,3,4-thiadiazole is sourced from PubChem (CID 52875281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).