N-butyl-2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-methylacetamide

C15H25N3O3S — CID 3149868

IUPACN-butyl-2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-methylacetamide
SMILESCCCCc1c(O)nc(SCC(=O)N(C)CCCC)[nH]c1=O
InChIInChI=1S/C15H25N3O3S/c1-4-6-8-11-13(20)16-15(17-14(11)21)22-10-12(19)18(3)9-7-5-2/h4-10H2,1-3H3,(H2,16,17,20,21)
InChIKeyZFPUQGQFNDMUNC-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.17
Rot. Bonds9

About N-butyl-2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-methylacetamide

N-butyl-2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-methylacetamide (PubChem CID 3149868) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is N-butyl-2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-butyl-2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-methylacetamide
PubChem CID3149868
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC NameN-butyl-2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-methylacetamide
SMILESCCCCc1c(O)nc(SCC(=O)N(C)CCCC)[nH]c1=O
InChIInChI=1S/C15H25N3O3S/c1-4-6-8-11-13(20)16-15(17-14(11)21)22-10-12(19)18(3)9-7-5-2/h4-10H2,1-3H3,(H2,16,17,20,21)
InChIKeyZFPUQGQFNDMUNC-UHFFFAOYSA-N
XLogP2.17
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of N-butyl-2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-methylacetamide (CID 3149868) is N-butyl-2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-butyl-2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for N-butyl-2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-methylacetamide is CCCCc1c(O)nc(SCC(=O)N(C)CCCC)[nH]c1=O.
What is the InChIKey of N-butyl-2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-methylacetamide?
The InChIKey is ZFPUQGQFNDMUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S/c1-4-6-8-11-13(20)16-15(17-14(11)21)22-10-12(19)18(3)9-7-5-2/h4-10H2,1-3H3,(H2,16,17,20,21).
What are the key properties of N-butyl-2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-methylacetamide?
N-butyl-2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-methylacetamide has a molecular weight of 327.45 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(5-butyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 3149868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).