4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-piperidin-1-ylethyl)butanamide

C17H28N4O2S — CID 42739381

IUPAC4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-piperidin-1-ylethyl)butanamide
SMILESCc1cc(=O)n(C)c(SCCCC(=O)NCCN2CCCCC2)n1
InChIInChI=1S/C17H28N4O2S/c1-14-13-16(23)20(2)17(19-14)24-12-6-7-15(22)18-8-11-21-9-4-3-5-10-21/h13H,3-12H2,1-2H3,(H,18,22)
InChIKeyPELQLAXKXORJCQ-UHFFFAOYSA-N
MW352.50 g/mol
LogP1.56
Rot. Bonds8

About 4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-piperidin-1-ylethyl)butanamide

4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-piperidin-1-ylethyl)butanamide (PubChem CID 42739381) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is 4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-piperidin-1-ylethyl)butanamide.

Molecular Properties

Compound Name4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-piperidin-1-ylethyl)butanamide
PubChem CID42739381
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC Name4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-piperidin-1-ylethyl)butanamide
SMILESCc1cc(=O)n(C)c(SCCCC(=O)NCCN2CCCCC2)n1
InChIInChI=1S/C17H28N4O2S/c1-14-13-16(23)20(2)17(19-14)24-12-6-7-15(22)18-8-11-21-9-4-3-5-10-21/h13H,3-12H2,1-2H3,(H,18,22)
InChIKeyPELQLAXKXORJCQ-UHFFFAOYSA-N
XLogP1.56
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-piperidin-1-ylethyl)butanamide?
The IUPAC name of 4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-piperidin-1-ylethyl)butanamide (CID 42739381) is 4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-piperidin-1-ylethyl)butanamide.
What is the SMILES notation for 4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-piperidin-1-ylethyl)butanamide?
The canonical SMILES for 4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-piperidin-1-ylethyl)butanamide is Cc1cc(=O)n(C)c(SCCCC(=O)NCCN2CCCCC2)n1.
What is the InChIKey of 4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-piperidin-1-ylethyl)butanamide?
The InChIKey is PELQLAXKXORJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-14-13-16(23)20(2)17(19-14)24-12-6-7-15(22)18-8-11-21-9-4-3-5-10-21/h13H,3-12H2,1-2H3,(H,18,22).
What are the key properties of 4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-piperidin-1-ylethyl)butanamide?
4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-piperidin-1-ylethyl)butanamide has a molecular weight of 352.50 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-piperidin-1-ylethyl)butanamide is sourced from PubChem (CID 42739381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).