N-[2-butylsulfanyl-6-[(4-chlorophenyl)methoxy]pyrimidin-4-yl]acetamide

C17H20ClN3O2S — CID 24824328

IUPACN-[2-butylsulfanyl-6-[(4-chlorophenyl)methoxy]pyrimidin-4-yl]acetamide
SMILESCCCCSc1nc(NC(C)=O)cc(OCc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H20ClN3O2S/c1-3-4-9-24-17-20-15(19-12(2)22)10-16(21-17)23-11-13-5-7-14(18)8-6-13/h5-8,10H,3-4,9,11H2,1-2H3,(H,19,20,21,22)
InChIKeyPLKKZIPGZIROHA-UHFFFAOYSA-N
MW365.89 g/mol
LogP4.56
Rot. Bonds8

About N-[2-butylsulfanyl-6-[(4-chlorophenyl)methoxy]pyrimidin-4-yl]acetamide

N-[2-butylsulfanyl-6-[(4-chlorophenyl)methoxy]pyrimidin-4-yl]acetamide (PubChem CID 24824328) has the molecular formula C17H20ClN3O2S and a molecular weight of 365.89 g/mol. Its IUPAC name is N-[2-butylsulfanyl-6-[(4-chlorophenyl)methoxy]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-butylsulfanyl-6-[(4-chlorophenyl)methoxy]pyrimidin-4-yl]acetamide
PubChem CID24824328
Molecular FormulaC17H20ClN3O2S
Molecular Weight365.89 g/mol
Exact Mass365.10
IUPAC NameN-[2-butylsulfanyl-6-[(4-chlorophenyl)methoxy]pyrimidin-4-yl]acetamide
SMILESCCCCSc1nc(NC(C)=O)cc(OCc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H20ClN3O2S/c1-3-4-9-24-17-20-15(19-12(2)22)10-16(21-17)23-11-13-5-7-14(18)8-6-13/h5-8,10H,3-4,9,11H2,1-2H3,(H,19,20,21,22)
InChIKeyPLKKZIPGZIROHA-UHFFFAOYSA-N
XLogP4.56
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 54.56
H-Bond Donors ≤ 51
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 N-[2-butylsulfanyl-6-[(4-chlorophenyl)methoxy]pyrimidin-4-yl]acetamide?
The IUPAC name of N-[2-butylsulfanyl-6-[(4-chlorophenyl)methoxy]pyrimidin-4-yl]acetamide (CID 24824328) is N-[2-butylsulfanyl-6-[(4-chlorophenyl)methoxy]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[2-butylsulfanyl-6-[(4-chlorophenyl)methoxy]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-[2-butylsulfanyl-6-[(4-chlorophenyl)methoxy]pyrimidin-4-yl]acetamide is CCCCSc1nc(NC(C)=O)cc(OCc2ccc(Cl)cc2)n1.
What is the InChIKey of N-[2-butylsulfanyl-6-[(4-chlorophenyl)methoxy]pyrimidin-4-yl]acetamide?
The InChIKey is PLKKZIPGZIROHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2S/c1-3-4-9-24-17-20-15(19-12(2)22)10-16(21-17)23-11-13-5-7-14(18)8-6-13/h5-8,10H,3-4,9,11H2,1-2H3,(H,19,20,21,22).
What are the key properties of N-[2-butylsulfanyl-6-[(4-chlorophenyl)methoxy]pyrimidin-4-yl]acetamide?
N-[2-butylsulfanyl-6-[(4-chlorophenyl)methoxy]pyrimidin-4-yl]acetamide has a molecular weight of 365.89 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-butylsulfanyl-6-[(4-chlorophenyl)methoxy]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 24824328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).