4-tert-butyl-N-(2-methylsulfanylpyrimidin-4-yl)benzamide

C16H19N3OS — CID 4267305

IUPAC4-tert-butyl-N-(2-methylsulfanylpyrimidin-4-yl)benzamide
SMILESCSc1nccc(NC(=O)c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C16H19N3OS/c1-16(2,3)12-7-5-11(6-8-12)14(20)18-13-9-10-17-15(19-13)21-4/h5-10H,1-4H3,(H,17,18,19,20)
InChIKeyVDTQDDSACPSJOE-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.75
Rot. Bonds3

About 4-tert-butyl-N-(2-methylsulfanylpyrimidin-4-yl)benzamide

4-tert-butyl-N-(2-methylsulfanylpyrimidin-4-yl)benzamide (PubChem CID 4267305) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 4-tert-butyl-N-(2-methylsulfanylpyrimidin-4-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(2-methylsulfanylpyrimidin-4-yl)benzamide
PubChem CID4267305
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name4-tert-butyl-N-(2-methylsulfanylpyrimidin-4-yl)benzamide
SMILESCSc1nccc(NC(=O)c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C16H19N3OS/c1-16(2,3)12-7-5-11(6-8-12)14(20)18-13-9-10-17-15(19-13)21-4/h5-10H,1-4H3,(H,17,18,19,20)
InChIKeyVDTQDDSACPSJOE-UHFFFAOYSA-N
XLogP3.75
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(2-methylsulfanylpyrimidin-4-yl)benzamide?
The IUPAC name of 4-tert-butyl-N-(2-methylsulfanylpyrimidin-4-yl)benzamide (CID 4267305) is 4-tert-butyl-N-(2-methylsulfanylpyrimidin-4-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(2-methylsulfanylpyrimidin-4-yl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(2-methylsulfanylpyrimidin-4-yl)benzamide is CSc1nccc(NC(=O)c2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 4-tert-butyl-N-(2-methylsulfanylpyrimidin-4-yl)benzamide?
The InChIKey is VDTQDDSACPSJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-16(2,3)12-7-5-11(6-8-12)14(20)18-13-9-10-17-15(19-13)21-4/h5-10H,1-4H3,(H,17,18,19,20).
What are the key properties of 4-tert-butyl-N-(2-methylsulfanylpyrimidin-4-yl)benzamide?
4-tert-butyl-N-(2-methylsulfanylpyrimidin-4-yl)benzamide has a molecular weight of 301.42 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(2-methylsulfanylpyrimidin-4-yl)benzamide is sourced from PubChem (CID 4267305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).