3-butan-2-yl-5-ethyl-6-hydroxy-2-propylsulfanylpyrimidin-4-one

C13H22N2O2S — CID 135458801

IUPAC3-butan-2-yl-5-ethyl-6-hydroxy-2-propylsulfanylpyrimidin-4-one
SMILESCCCSc1nc(O)c(CC)c(=O)n1C(C)CC
InChIInChI=1S/C13H22N2O2S/c1-5-8-18-13-14-11(16)10(7-3)12(17)15(13)9(4)6-2/h9,16H,5-8H2,1-4H3
InChIKeyBKSVBBOOWFNSIG-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.98
Rot. Bonds6

About 3-butan-2-yl-5-ethyl-6-hydroxy-2-propylsulfanylpyrimidin-4-one

3-butan-2-yl-5-ethyl-6-hydroxy-2-propylsulfanylpyrimidin-4-one (PubChem CID 135458801) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-butan-2-yl-5-ethyl-6-hydroxy-2-propylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name3-butan-2-yl-5-ethyl-6-hydroxy-2-propylsulfanylpyrimidin-4-one
PubChem CID135458801
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name3-butan-2-yl-5-ethyl-6-hydroxy-2-propylsulfanylpyrimidin-4-one
SMILESCCCSc1nc(O)c(CC)c(=O)n1C(C)CC
InChIInChI=1S/C13H22N2O2S/c1-5-8-18-13-14-11(16)10(7-3)12(17)15(13)9(4)6-2/h9,16H,5-8H2,1-4H3
InChIKeyBKSVBBOOWFNSIG-UHFFFAOYSA-N
XLogP2.98
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Isothiobarbamin
CID 132771
N,N-diethyl-2-[(5-ethyl-4,6-dihydroxypyrimidin-2-yl)sulfanyl]acetamide
CID 796354
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
1-Butan-2-yl-5-ethyl-6-hydroxy-2-prop-2-enylsulfanylpyrimidin-4-one
CID 135414712
1-Butan-2-yl-5-ethyl-2-ethylsulfanyl-6-hydroxypyrimidin-4-one
CID 135449206
2-((2-(dipropylamino)ethyl)thio)-6-hydroxy-5-isopropylpyrimidin-4(3H)-one
CID 651674
2-[(1-sec-butyl-5-ethyl-4-hydroxy-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]-N,N-diethylacetamide
CID 135402234
Cambridge id 5353360
CID 779655
N,N-diethyl-2-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 1073911
2-[(1-allyl-5-ethyl-4-hydroxy-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]-N,N-diethylacetamide
CID 135435295
7-ethyl-8-hydroxy-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazin-6-one
CID 135439006

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-5-ethyl-6-hydroxy-2-propylsulfanylpyrimidin-4-one?
The IUPAC name of 3-butan-2-yl-5-ethyl-6-hydroxy-2-propylsulfanylpyrimidin-4-one (CID 135458801) is 3-butan-2-yl-5-ethyl-6-hydroxy-2-propylsulfanylpyrimidin-4-one.
What is the SMILES notation for 3-butan-2-yl-5-ethyl-6-hydroxy-2-propylsulfanylpyrimidin-4-one?
The canonical SMILES for 3-butan-2-yl-5-ethyl-6-hydroxy-2-propylsulfanylpyrimidin-4-one is CCCSc1nc(O)c(CC)c(=O)n1C(C)CC.
What is the InChIKey of 3-butan-2-yl-5-ethyl-6-hydroxy-2-propylsulfanylpyrimidin-4-one?
The InChIKey is BKSVBBOOWFNSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-5-8-18-13-14-11(16)10(7-3)12(17)15(13)9(4)6-2/h9,16H,5-8H2,1-4H3.
What are the key properties of 3-butan-2-yl-5-ethyl-6-hydroxy-2-propylsulfanylpyrimidin-4-one?
3-butan-2-yl-5-ethyl-6-hydroxy-2-propylsulfanylpyrimidin-4-one has a molecular weight of 270.40 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-5-ethyl-6-hydroxy-2-propylsulfanylpyrimidin-4-one is sourced from PubChem (CID 135458801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).