4-butylsulfanyl-6-chloro-2-cyclopropyl-5-methylpyrimidine

C12H17ClN2S — CID 80977740

IUPAC4-butylsulfanyl-6-chloro-2-cyclopropyl-5-methylpyrimidine
SMILESCCCCSc1nc(C2CC2)nc(Cl)c1C
InChIInChI=1S/C12H17ClN2S/c1-3-4-7-16-12-8(2)10(13)14-11(15-12)9-5-6-9/h9H,3-7H2,1-2H3
InChIKeyYITOGAKDMGALLB-UHFFFAOYSA-N
MW256.80 g/mol
LogP4.21
Rot. Bonds5

About 4-butylsulfanyl-6-chloro-2-cyclopropyl-5-methylpyrimidine

4-butylsulfanyl-6-chloro-2-cyclopropyl-5-methylpyrimidine (PubChem CID 80977740) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is 4-butylsulfanyl-6-chloro-2-cyclopropyl-5-methylpyrimidine.

Molecular Properties

Compound Name4-butylsulfanyl-6-chloro-2-cyclopropyl-5-methylpyrimidine
PubChem CID80977740
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Name4-butylsulfanyl-6-chloro-2-cyclopropyl-5-methylpyrimidine
SMILESCCCCSc1nc(C2CC2)nc(Cl)c1C
InChIInChI=1S/C12H17ClN2S/c1-3-4-7-16-12-8(2)10(13)14-11(15-12)9-5-6-9/h9H,3-7H2,1-2H3
InChIKeyYITOGAKDMGALLB-UHFFFAOYSA-N
XLogP4.21
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanyl-6-chloro-2-cyclopropyl-5-methylpyrimidine?
The IUPAC name of 4-butylsulfanyl-6-chloro-2-cyclopropyl-5-methylpyrimidine (CID 80977740) is 4-butylsulfanyl-6-chloro-2-cyclopropyl-5-methylpyrimidine.
What is the SMILES notation for 4-butylsulfanyl-6-chloro-2-cyclopropyl-5-methylpyrimidine?
The canonical SMILES for 4-butylsulfanyl-6-chloro-2-cyclopropyl-5-methylpyrimidine is CCCCSc1nc(C2CC2)nc(Cl)c1C.
What is the InChIKey of 4-butylsulfanyl-6-chloro-2-cyclopropyl-5-methylpyrimidine?
The InChIKey is YITOGAKDMGALLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S/c1-3-4-7-16-12-8(2)10(13)14-11(15-12)9-5-6-9/h9H,3-7H2,1-2H3.
What are the key properties of 4-butylsulfanyl-6-chloro-2-cyclopropyl-5-methylpyrimidine?
4-butylsulfanyl-6-chloro-2-cyclopropyl-5-methylpyrimidine has a molecular weight of 256.80 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-6-chloro-2-cyclopropyl-5-methylpyrimidine is sourced from PubChem (CID 80977740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).