2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)thiomorpholin-3-yl]acetic acid

C12H17N3O3S — CID 136959213

IUPAC2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)thiomorpholin-3-yl]acetic acid
SMILESCCc1nc(N2CCSCC2CC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O3S/c1-2-9-13-10(6-11(16)14-9)15-3-4-19-7-8(15)5-12(17)18/h6,8H,2-5,7H2,1H3,(H,17,18)(H,13,14,16)
InChIKeyRYVGNGQNJRYCIZ-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.73
Rot. Bonds4

About 2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)thiomorpholin-3-yl]acetic acid

2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)thiomorpholin-3-yl]acetic acid (PubChem CID 136959213) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)thiomorpholin-3-yl]acetic acid
PubChem CID136959213
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)thiomorpholin-3-yl]acetic acid
SMILESCCc1nc(N2CCSCC2CC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O3S/c1-2-9-13-10(6-11(16)14-9)15-3-4-19-7-8(15)5-12(17)18/h6,8H,2-5,7H2,1H3,(H,17,18)(H,13,14,16)
InChIKeyRYVGNGQNJRYCIZ-UHFFFAOYSA-N
XLogP0.73
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-methylpyrrolidine-3-carboxylic acid
CID 136959263
2-[4-(6-ethoxypyrimidin-4-yl)thiomorpholin-3-yl]acetic acid
CID 66445483
2-[4-(6-chloropyrazin-2-yl)thiomorpholin-3-yl]acetic acid
CID 114335466
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazine-2-carboxylic acid
CID 136978431
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpiperidine-2-carboxylic acid
CID 136972432
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3,3-dimethylpiperidine-2-carboxylic acid
CID 136689832
2-[4-[6-(trifluoromethyl)-2-pyridinyl]thiomorpholin-3-yl]acetic acid
CID 66445493
2-[4-(1-oxo-2H-isoquinolin-3-yl)thiomorpholin-3-yl]acetic acid
CID 66443140
2-[4-(3-methylpyrazin-2-yl)thiomorpholin-3-yl]acetic acid
CID 83063382
2-[4-(3-methylquinoxalin-2-yl)thiomorpholin-3-yl]acetic acid
CID 66445102
2-ethyl-4-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 137008951
2-[4-(3-cyano-2,6-dimethyl-4-pyridinyl)thiomorpholin-3-yl]acetic acid
CID 81061191

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)thiomorpholin-3-yl]acetic acid (CID 136959213) is 2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)thiomorpholin-3-yl]acetic acid is CCc1nc(N2CCSCC2CC(=O)O)cc(=O)[nH]1.
What is the InChIKey of 2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)thiomorpholin-3-yl]acetic acid?
The InChIKey is RYVGNGQNJRYCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-2-9-13-10(6-11(16)14-9)15-3-4-19-7-8(15)5-12(17)18/h6,8H,2-5,7H2,1H3,(H,17,18)(H,13,14,16).
What are the key properties of 2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)thiomorpholin-3-yl]acetic acid?
2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)thiomorpholin-3-yl]acetic acid has a molecular weight of 283.35 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 136959213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).