4-butan-2-ylsulfanyl-6-chloro-2-cyclopropyl-5-methylpyrimidine

C12H17ClN2S — CID 80978683

IUPAC4-butan-2-ylsulfanyl-6-chloro-2-cyclopropyl-5-methylpyrimidine
SMILESCCC(C)Sc1nc(C2CC2)nc(Cl)c1C
InChIInChI=1S/C12H17ClN2S/c1-4-7(2)16-12-8(3)10(13)14-11(15-12)9-5-6-9/h7,9H,4-6H2,1-3H3
InChIKeyMZYWEAWPJJTGIN-UHFFFAOYSA-N
MW256.80 g/mol
LogP4.21
Rot. Bonds4

About 4-butan-2-ylsulfanyl-6-chloro-2-cyclopropyl-5-methylpyrimidine

4-butan-2-ylsulfanyl-6-chloro-2-cyclopropyl-5-methylpyrimidine (PubChem CID 80978683) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is 4-butan-2-ylsulfanyl-6-chloro-2-cyclopropyl-5-methylpyrimidine.

Molecular Properties

Compound Name4-butan-2-ylsulfanyl-6-chloro-2-cyclopropyl-5-methylpyrimidine
PubChem CID80978683
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Name4-butan-2-ylsulfanyl-6-chloro-2-cyclopropyl-5-methylpyrimidine
SMILESCCC(C)Sc1nc(C2CC2)nc(Cl)c1C
InChIInChI=1S/C12H17ClN2S/c1-4-7(2)16-12-8(3)10(13)14-11(15-12)9-5-6-9/h7,9H,4-6H2,1-3H3
InChIKeyMZYWEAWPJJTGIN-UHFFFAOYSA-N
XLogP4.21
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-butan-2-ylsulfanyl-6-chloro-2-cyclopropyl-5-methylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylsulfanyl-6-chloro-2-cyclopropyl-5-methylpyrimidine?
The IUPAC name of 4-butan-2-ylsulfanyl-6-chloro-2-cyclopropyl-5-methylpyrimidine (CID 80978683) is 4-butan-2-ylsulfanyl-6-chloro-2-cyclopropyl-5-methylpyrimidine.
What is the SMILES notation for 4-butan-2-ylsulfanyl-6-chloro-2-cyclopropyl-5-methylpyrimidine?
The canonical SMILES for 4-butan-2-ylsulfanyl-6-chloro-2-cyclopropyl-5-methylpyrimidine is CCC(C)Sc1nc(C2CC2)nc(Cl)c1C.
What is the InChIKey of 4-butan-2-ylsulfanyl-6-chloro-2-cyclopropyl-5-methylpyrimidine?
The InChIKey is MZYWEAWPJJTGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S/c1-4-7(2)16-12-8(3)10(13)14-11(15-12)9-5-6-9/h7,9H,4-6H2,1-3H3.
What are the key properties of 4-butan-2-ylsulfanyl-6-chloro-2-cyclopropyl-5-methylpyrimidine?
4-butan-2-ylsulfanyl-6-chloro-2-cyclopropyl-5-methylpyrimidine has a molecular weight of 256.80 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylsulfanyl-6-chloro-2-cyclopropyl-5-methylpyrimidine is sourced from PubChem (CID 80978683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).