5-butyl-4-methyl-2-propylsulfanyl-1H-pyrimidin-6-one

C12H20N2OS — CID 135435466

IUPAC5-butyl-4-methyl-2-propylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCc1c(C)nc(SCCC)[nH]c1=O
InChIInChI=1S/C12H20N2OS/c1-4-6-7-10-9(3)13-12(14-11(10)15)16-8-5-2/h4-8H2,1-3H3,(H,13,14,15)
InChIKeyDUJNKTVNGKPTTB-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.92
Rot. Bonds6

About 5-butyl-4-methyl-2-propylsulfanyl-1H-pyrimidin-6-one

5-butyl-4-methyl-2-propylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135435466) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 5-butyl-4-methyl-2-propylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-butyl-4-methyl-2-propylsulfanyl-1H-pyrimidin-6-one
PubChem CID135435466
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name5-butyl-4-methyl-2-propylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCc1c(C)nc(SCCC)[nH]c1=O
InChIInChI=1S/C12H20N2OS/c1-4-6-7-10-9(3)13-12(14-11(10)15)16-8-5-2/h4-8H2,1-3H3,(H,13,14,15)
InChIKeyDUJNKTVNGKPTTB-UHFFFAOYSA-N
XLogP2.92
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-methyl-2-propylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-butyl-4-methyl-2-propylsulfanyl-1H-pyrimidin-6-one (CID 135435466) is 5-butyl-4-methyl-2-propylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-butyl-4-methyl-2-propylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-butyl-4-methyl-2-propylsulfanyl-1H-pyrimidin-6-one is CCCCc1c(C)nc(SCCC)[nH]c1=O.
What is the InChIKey of 5-butyl-4-methyl-2-propylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is DUJNKTVNGKPTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-4-6-7-10-9(3)13-12(14-11(10)15)16-8-5-2/h4-8H2,1-3H3,(H,13,14,15).
What are the key properties of 5-butyl-4-methyl-2-propylsulfanyl-1H-pyrimidin-6-one?
5-butyl-4-methyl-2-propylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 240.37 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-methyl-2-propylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135435466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).