2-[4-(6-ethoxypyrimidin-4-yl)thiomorpholin-3-yl]acetic acid

C12H17N3O3S — CID 66445483

IUPAC2-[4-(6-ethoxypyrimidin-4-yl)thiomorpholin-3-yl]acetic acid
SMILESCCOc1cc(N2CCSCC2CC(=O)O)ncn1
InChIInChI=1S/C12H17N3O3S/c1-2-18-11-6-10(13-8-14-11)15-3-4-19-7-9(15)5-12(16)17/h6,8-9H,2-5,7H2,1H3,(H,16,17)
InChIKeyMDRPTJPJMIZFQJ-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.27
Rot. Bonds5

About 2-[4-(6-ethoxypyrimidin-4-yl)thiomorpholin-3-yl]acetic acid

2-[4-(6-ethoxypyrimidin-4-yl)thiomorpholin-3-yl]acetic acid (PubChem CID 66445483) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[4-(6-ethoxypyrimidin-4-yl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(6-ethoxypyrimidin-4-yl)thiomorpholin-3-yl]acetic acid
PubChem CID66445483
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-[4-(6-ethoxypyrimidin-4-yl)thiomorpholin-3-yl]acetic acid
SMILESCCOc1cc(N2CCSCC2CC(=O)O)ncn1
InChIInChI=1S/C12H17N3O3S/c1-2-18-11-6-10(13-8-14-11)15-3-4-19-7-9(15)5-12(16)17/h6,8-9H,2-5,7H2,1H3,(H,16,17)
InChIKeyMDRPTJPJMIZFQJ-UHFFFAOYSA-N
XLogP1.27
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-ethoxypyrimidin-4-yl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(6-ethoxypyrimidin-4-yl)thiomorpholin-3-yl]acetic acid (CID 66445483) is 2-[4-(6-ethoxypyrimidin-4-yl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(6-ethoxypyrimidin-4-yl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(6-ethoxypyrimidin-4-yl)thiomorpholin-3-yl]acetic acid is CCOc1cc(N2CCSCC2CC(=O)O)ncn1.
What is the InChIKey of 2-[4-(6-ethoxypyrimidin-4-yl)thiomorpholin-3-yl]acetic acid?
The InChIKey is MDRPTJPJMIZFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-2-18-11-6-10(13-8-14-11)15-3-4-19-7-9(15)5-12(16)17/h6,8-9H,2-5,7H2,1H3,(H,16,17).
What are the key properties of 2-[4-(6-ethoxypyrimidin-4-yl)thiomorpholin-3-yl]acetic acid?
2-[4-(6-ethoxypyrimidin-4-yl)thiomorpholin-3-yl]acetic acid has a molecular weight of 283.35 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-ethoxypyrimidin-4-yl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66445483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).