2-butylsulfanyl-4-hydroxy-5-(3-methylbutyl)-1H-pyrimidin-6-one

C13H22N2O2S — CID 3149877

IUPAC2-butylsulfanyl-4-hydroxy-5-(3-methylbutyl)-1H-pyrimidin-6-one
SMILESCCCCSc1nc(O)c(CCC(C)C)c(=O)[nH]1
InChIInChI=1S/C13H22N2O2S/c1-4-5-8-18-13-14-11(16)10(12(17)15-13)7-6-9(2)3/h9H,4-8H2,1-3H3,(H2,14,15,16,17)
InChIKeyKOBVQZFBUGULSE-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.96
Rot. Bonds7

About 2-butylsulfanyl-4-hydroxy-5-(3-methylbutyl)-1H-pyrimidin-6-one

2-butylsulfanyl-4-hydroxy-5-(3-methylbutyl)-1H-pyrimidin-6-one (PubChem CID 3149877) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-butylsulfanyl-4-hydroxy-5-(3-methylbutyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butylsulfanyl-4-hydroxy-5-(3-methylbutyl)-1H-pyrimidin-6-one
PubChem CID3149877
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name2-butylsulfanyl-4-hydroxy-5-(3-methylbutyl)-1H-pyrimidin-6-one
SMILESCCCCSc1nc(O)c(CCC(C)C)c(=O)[nH]1
InChIInChI=1S/C13H22N2O2S/c1-4-5-8-18-13-14-11(16)10(12(17)15-13)7-6-9(2)3/h9H,4-8H2,1-3H3,(H2,14,15,16,17)
InChIKeyKOBVQZFBUGULSE-UHFFFAOYSA-N
XLogP2.96
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-butylsulfanyl-4-hydroxy-5-(3-methylbutyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-butylsulfanyl-4-hydroxy-5-(3-methylbutyl)-1H-pyrimidin-6-one (CID 3149877) is 2-butylsulfanyl-4-hydroxy-5-(3-methylbutyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butylsulfanyl-4-hydroxy-5-(3-methylbutyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-butylsulfanyl-4-hydroxy-5-(3-methylbutyl)-1H-pyrimidin-6-one is CCCCSc1nc(O)c(CCC(C)C)c(=O)[nH]1.
What is the InChIKey of 2-butylsulfanyl-4-hydroxy-5-(3-methylbutyl)-1H-pyrimidin-6-one?
The InChIKey is KOBVQZFBUGULSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-4-5-8-18-13-14-11(16)10(12(17)15-13)7-6-9(2)3/h9H,4-8H2,1-3H3,(H2,14,15,16,17).
What are the key properties of 2-butylsulfanyl-4-hydroxy-5-(3-methylbutyl)-1H-pyrimidin-6-one?
2-butylsulfanyl-4-hydroxy-5-(3-methylbutyl)-1H-pyrimidin-6-one has a molecular weight of 270.40 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-4-hydroxy-5-(3-methylbutyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 3149877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).