4-butoxy-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide

C23H25N3O2S — CID 3705807

IUPAC4-butoxy-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(Sc3nc(C)cc(C)n3)cc2)cc1
InChIInChI=1S/C23H25N3O2S/c1-4-5-14-28-20-10-6-18(7-11-20)22(27)26-19-8-12-21(13-9-19)29-23-24-16(2)15-17(3)25-23/h6-13,15H,4-5,14H2,1-3H3,(H,26,27)
InChIKeyUEADSHVLVUUQTQ-UHFFFAOYSA-N
MW407.54 g/mol
LogP5.68
Rot. Bonds8

About 4-butoxy-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide

4-butoxy-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide (PubChem CID 3705807) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 4-butoxy-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide
PubChem CID3705807
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name4-butoxy-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(Sc3nc(C)cc(C)n3)cc2)cc1
InChIInChI=1S/C23H25N3O2S/c1-4-5-14-28-20-10-6-18(7-11-20)22(27)26-19-8-12-21(13-9-19)29-23-24-16(2)15-17(3)25-23/h6-13,15H,4-5,14H2,1-3H3,(H,26,27)
InChIKeyUEADSHVLVUUQTQ-UHFFFAOYSA-N
XLogP5.68
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.68
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 4-butoxy-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide?
The IUPAC name of 4-butoxy-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide (CID 3705807) is 4-butoxy-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide?
The canonical SMILES for 4-butoxy-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide is CCCCOc1ccc(C(=O)Nc2ccc(Sc3nc(C)cc(C)n3)cc2)cc1.
What is the InChIKey of 4-butoxy-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide?
The InChIKey is UEADSHVLVUUQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-4-5-14-28-20-10-6-18(7-11-20)22(27)26-19-8-12-21(13-9-19)29-23-24-16(2)15-17(3)25-23/h6-13,15H,4-5,14H2,1-3H3,(H,26,27).
What are the key properties of 4-butoxy-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide?
4-butoxy-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide has a molecular weight of 407.54 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide is sourced from PubChem (CID 3705807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).