4-butylsulfanyl-6-chloro-5-propan-2-ylpyrimidine

C11H17ClN2S — CID 63732708

IUPAC4-butylsulfanyl-6-chloro-5-propan-2-ylpyrimidine
SMILESCCCCSc1ncnc(Cl)c1C(C)C
InChIInChI=1S/C11H17ClN2S/c1-4-5-6-15-11-9(8(2)3)10(12)13-7-14-11/h7-8H,4-6H2,1-3H3
InChIKeyKPEGKIRDPNGOEF-UHFFFAOYSA-N
MW244.79 g/mol
LogP4.15
Rot. Bonds5

About 4-butylsulfanyl-6-chloro-5-propan-2-ylpyrimidine

4-butylsulfanyl-6-chloro-5-propan-2-ylpyrimidine (PubChem CID 63732708) has the molecular formula C11H17ClN2S and a molecular weight of 244.79 g/mol. Its IUPAC name is 4-butylsulfanyl-6-chloro-5-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-butylsulfanyl-6-chloro-5-propan-2-ylpyrimidine
PubChem CID63732708
Molecular FormulaC11H17ClN2S
Molecular Weight244.79 g/mol
Exact Mass244.08
IUPAC Name4-butylsulfanyl-6-chloro-5-propan-2-ylpyrimidine
SMILESCCCCSc1ncnc(Cl)c1C(C)C
InChIInChI=1S/C11H17ClN2S/c1-4-5-6-15-11-9(8(2)3)10(12)13-7-14-11/h7-8H,4-6H2,1-3H3
InChIKeyKPEGKIRDPNGOEF-UHFFFAOYSA-N
XLogP4.15
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.79
LogP ≤ 54.15
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-5-propan-2-ylpyrimidine?
The IUPAC name of 4-butylsulfanyl-6-chloro-5-propan-2-ylpyrimidine (CID 63732708) is 4-butylsulfanyl-6-chloro-5-propan-2-ylpyrimidine.
What is the SMILES notation for 4-butylsulfanyl-6-chloro-5-propan-2-ylpyrimidine?
The canonical SMILES for 4-butylsulfanyl-6-chloro-5-propan-2-ylpyrimidine is CCCCSc1ncnc(Cl)c1C(C)C.
What is the InChIKey of 4-butylsulfanyl-6-chloro-5-propan-2-ylpyrimidine?
The InChIKey is KPEGKIRDPNGOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2S/c1-4-5-6-15-11-9(8(2)3)10(12)13-7-14-11/h7-8H,4-6H2,1-3H3.
What are the key properties of 4-butylsulfanyl-6-chloro-5-propan-2-ylpyrimidine?
4-butylsulfanyl-6-chloro-5-propan-2-ylpyrimidine has a molecular weight of 244.79 g/mol, XLogP of 4.15, 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-5-propan-2-ylpyrimidine is sourced from PubChem (CID 63732708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).