4-butylsulfanyl-6-chloro-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidine

C17H21ClN2OS2 — CID 146154392

IUPAC4-butylsulfanyl-6-chloro-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidine
SMILESCCCCSc1nc(SC)nc(Cl)c1Cc1ccc(OC)cc1
InChIInChI=1S/C17H21ClN2OS2/c1-4-5-10-23-16-14(15(18)19-17(20-16)22-3)11-12-6-8-13(21-2)9-7-12/h6-9H,4-5,10-11H2,1-3H3
InChIKeyJEHHAYLGMOKBPH-UHFFFAOYSA-N
MW368.96 g/mol
LogP5.34
Rot. Bonds8

About 4-butylsulfanyl-6-chloro-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidine

4-butylsulfanyl-6-chloro-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidine (PubChem CID 146154392) has the molecular formula C17H21ClN2OS2 and a molecular weight of 368.96 g/mol. Its IUPAC name is 4-butylsulfanyl-6-chloro-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-butylsulfanyl-6-chloro-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidine
PubChem CID146154392
Molecular FormulaC17H21ClN2OS2
Molecular Weight368.96 g/mol
Exact Mass368.08
IUPAC Name4-butylsulfanyl-6-chloro-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidine
SMILESCCCCSc1nc(SC)nc(Cl)c1Cc1ccc(OC)cc1
InChIInChI=1S/C17H21ClN2OS2/c1-4-5-10-23-16-14(15(18)19-17(20-16)22-3)11-12-6-8-13(21-2)9-7-12/h6-9H,4-5,10-11H2,1-3H3
InChIKeyJEHHAYLGMOKBPH-UHFFFAOYSA-N
XLogP5.34
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.96
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidine?
The IUPAC name of 4-butylsulfanyl-6-chloro-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidine (CID 146154392) is 4-butylsulfanyl-6-chloro-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-butylsulfanyl-6-chloro-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-butylsulfanyl-6-chloro-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidine is CCCCSc1nc(SC)nc(Cl)c1Cc1ccc(OC)cc1.
What is the InChIKey of 4-butylsulfanyl-6-chloro-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidine?
The InChIKey is JEHHAYLGMOKBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2OS2/c1-4-5-10-23-16-14(15(18)19-17(20-16)22-3)11-12-6-8-13(21-2)9-7-12/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of 4-butylsulfanyl-6-chloro-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidine?
4-butylsulfanyl-6-chloro-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidine has a molecular weight of 368.96 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-6-chloro-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 146154392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).