5-butan-2-yl-2-ethylsulfanyl-4-hydroxy-1H-pyrimidin-6-one

C10H16N2O2S — CID 2843976

IUPAC5-butan-2-yl-2-ethylsulfanyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCCSc1nc(O)c(C(C)CC)c(=O)[nH]1
InChIInChI=1S/C10H16N2O2S/c1-4-6(3)7-8(13)11-10(15-5-2)12-9(7)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14)
InChIKeyMGHXHXZCUCWPRM-UHFFFAOYSA-N
MW228.32 g/mol
LogP2.10
Rot. Bonds4

About 5-butan-2-yl-2-ethylsulfanyl-4-hydroxy-1H-pyrimidin-6-one

5-butan-2-yl-2-ethylsulfanyl-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 2843976) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 5-butan-2-yl-2-ethylsulfanyl-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-butan-2-yl-2-ethylsulfanyl-4-hydroxy-1H-pyrimidin-6-one
PubChem CID2843976
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name5-butan-2-yl-2-ethylsulfanyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCCSc1nc(O)c(C(C)CC)c(=O)[nH]1
InChIInChI=1S/C10H16N2O2S/c1-4-6(3)7-8(13)11-10(15-5-2)12-9(7)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14)
InChIKeyMGHXHXZCUCWPRM-UHFFFAOYSA-N
XLogP2.10
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-Hydroxy-6-oxo-5-propyl-1,6-dihydro-pyrimidin-2-ylsulfanyl)-acetic acid
CID 741869
4-hydroxy-5-(3-methylbutyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
CID 1073942
2-(2-Dimethylamino-ethylsulfanyl)-6-hydroxy-5-isopropyl-3H-pyrimidin-4-one
CID 2879603
5-sec-butyl-6-hydroxy-2-[(2-oxo-2-piperidin-1-ylethyl)thio]pyrimidin-4(3H)-one
CID 3450065
Isothiobarbamin
CID 132771
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-butan-2-yl-4-hydroxy-1H-pyrimidin-6-one
CID 3450066
2-{[2-(Diethylamino)ethyl]sulfanyl}-5-(propan-2-yl)pyrimidine-4,6-diol
CID 132772
2-(2-Dipropylamino-ethylsulfanyl)-6-hydroxy-5-isopropyl-3H-pyrimidin-4-one
CID 2879165
2-(2-Dipropylamino-ethylsulfanyl)-6-hydroxy-5-propyl-3H-pyrimidin-4-one
CID 6603661
2-(2-Diethylamino-ethylsulfanyl)-6-hydroxy-5-propyl-3H-pyrimidin-4-one
CID 9549333
(5-Butyl-4-hydroxy-6-oxo-1,6-dihydro-pyrimidin-2-ylthio)-acetic acid
CID 607792
2-{[2-(Dimethylamino)ethyl]sulfanyl}-5-(propan-2-yl)pyrimidine-4,6-diol
CID 654274

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-2-ethylsulfanyl-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 5-butan-2-yl-2-ethylsulfanyl-4-hydroxy-1H-pyrimidin-6-one (CID 2843976) is 5-butan-2-yl-2-ethylsulfanyl-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-butan-2-yl-2-ethylsulfanyl-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-butan-2-yl-2-ethylsulfanyl-4-hydroxy-1H-pyrimidin-6-one is CCSc1nc(O)c(C(C)CC)c(=O)[nH]1.
What is the InChIKey of 5-butan-2-yl-2-ethylsulfanyl-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is MGHXHXZCUCWPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-4-6(3)7-8(13)11-10(15-5-2)12-9(7)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14).
What are the key properties of 5-butan-2-yl-2-ethylsulfanyl-4-hydroxy-1H-pyrimidin-6-one?
5-butan-2-yl-2-ethylsulfanyl-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 228.32 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-2-ethylsulfanyl-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 2843976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).