N,N-diethyl-2-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

C13H21N3O3S — CID 1073911

IUPACN,N-diethyl-2-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1c(O)nc(SCC(=O)N(CC)CC)[nH]c1=O
InChIInChI=1S/C13H21N3O3S/c1-4-7-9-11(18)14-13(15-12(9)19)20-8-10(17)16(5-2)6-3/h4-8H2,1-3H3,(H2,14,15,18,19)
InChIKeyGLQKSDYJWYVYAX-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.39
Rot. Bonds7

About N,N-diethyl-2-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

N,N-diethyl-2-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 1073911) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is N,N-diethyl-2-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID1073911
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC NameN,N-diethyl-2-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1c(O)nc(SCC(=O)N(CC)CC)[nH]c1=O
InChIInChI=1S/C13H21N3O3S/c1-4-7-9-11(18)14-13(15-12(9)19)20-8-10(17)16(5-2)6-3/h4-8H2,1-3H3,(H2,14,15,18,19)
InChIKeyGLQKSDYJWYVYAX-UHFFFAOYSA-N
XLogP1.39
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-Azepan-1-yl-2-oxo-ethylsulfanyl)-5-butyl-6-hydroxy-3H-pyrimidin-4-one
CID 3149866
5-butyl-6-hydroxy-2-[(2-oxo-2-piperidin-1-ylethyl)thio]pyrimidin-4(3H)-one
CID 5058947
2-(2-Dimethylamino-ethylsulfanyl)-6-hydroxy-5-isopropyl-3H-pyrimidin-4-one
CID 2879603
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-5-(2-methylpropyl)-1H-pyrimidin-6-one
CID 4053241
5-sec-butyl-6-hydroxy-2-[(2-oxo-2-piperidin-1-ylethyl)thio]pyrimidin-4(3H)-one
CID 3450065
6-hydroxy-5-isopropyl-2-[(2-oxo-2-piperidin-1-ylethyl)thio]pyrimidin-4(3H)-one
CID 5058791
2-(2-Dimethylamino-ethylsulfanyl)-6-hydroxy-5-pentyl-3H-pyrimidin-4-one
CID 16682223
Isothiobarbamin
CID 132771
1-Butan-2-yl-5-ethyl-6-hydroxy-2-(propylthio)-4-pyrimidinone
CID 135458801
N,N-diethyl-2-[(5-ethyl-4,6-dihydroxypyrimidin-2-yl)sulfanyl]acetamide
CID 796354
2-{[2-(Dimethylamino)ethyl]sulfanyl}-5-hexylpyrimidine-4,6-diol
CID 1828093
2-[2-(diethylamino)ethylsulfanyl]-4-hydroxy-5-pentyl-1H-pyrimidin-6-one;hydrochloride
CID 16189439

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N,N-diethyl-2-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 1073911) is N,N-diethyl-2-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N,N-diethyl-2-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is CCCc1c(O)nc(SCC(=O)N(CC)CC)[nH]c1=O.
What is the InChIKey of N,N-diethyl-2-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is GLQKSDYJWYVYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-4-7-9-11(18)14-13(15-12(9)19)20-8-10(17)16(5-2)6-3/h4-8H2,1-3H3,(H2,14,15,18,19).
What are the key properties of N,N-diethyl-2-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N,N-diethyl-2-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 299.40 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 1073911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).