N-tert-butyl-5-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide

C15H25N3O2S — CID 42739349

IUPACN-tert-butyl-5-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide
SMILESCc1cc(=O)n(C)c(SCCCCC(=O)NC(C)(C)C)n1
InChIInChI=1S/C15H25N3O2S/c1-11-10-13(20)18(5)14(16-11)21-9-7-6-8-12(19)17-15(2,3)4/h10H,6-9H2,1-5H3,(H,17,19)
InChIKeyZNJXJMJZNNDCOL-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.27
Rot. Bonds6

About N-tert-butyl-5-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide

N-tert-butyl-5-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide (PubChem CID 42739349) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-tert-butyl-5-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide.

Molecular Properties

Compound NameN-tert-butyl-5-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide
PubChem CID42739349
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC NameN-tert-butyl-5-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide
SMILESCc1cc(=O)n(C)c(SCCCCC(=O)NC(C)(C)C)n1
InChIInChI=1S/C15H25N3O2S/c1-11-10-13(20)18(5)14(16-11)21-9-7-6-8-12(19)17-15(2,3)4/h10H,6-9H2,1-5H3,(H,17,19)
InChIKeyZNJXJMJZNNDCOL-UHFFFAOYSA-N
XLogP2.27
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.27
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-tert-butyl-5-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide?
The IUPAC name of N-tert-butyl-5-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide (CID 42739349) is N-tert-butyl-5-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide.
What is the SMILES notation for N-tert-butyl-5-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide?
The canonical SMILES for N-tert-butyl-5-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide is Cc1cc(=O)n(C)c(SCCCCC(=O)NC(C)(C)C)n1.
What is the InChIKey of N-tert-butyl-5-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide?
The InChIKey is ZNJXJMJZNNDCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-11-10-13(20)18(5)14(16-11)21-9-7-6-8-12(19)17-15(2,3)4/h10H,6-9H2,1-5H3,(H,17,19).
What are the key properties of N-tert-butyl-5-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide?
N-tert-butyl-5-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide has a molecular weight of 311.45 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide is sourced from PubChem (CID 42739349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).