4-propyl-2-thiomorpholin-4-ylpyrimidine-5-carboxylic acid

C12H17N3O2S — CID 91888329

IUPAC4-propyl-2-thiomorpholin-4-ylpyrimidine-5-carboxylic acid
SMILESCCCc1nc(N2CCSCC2)ncc1C(=O)O
InChIInChI=1S/C12H17N3O2S/c1-2-3-10-9(11(16)17)8-13-12(14-10)15-4-6-18-7-5-15/h8H,2-7H2,1H3,(H,16,17)
InChIKeyMASAECGCHIJQOB-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.68
Rot. Bonds4

About 4-propyl-2-thiomorpholin-4-ylpyrimidine-5-carboxylic acid

4-propyl-2-thiomorpholin-4-ylpyrimidine-5-carboxylic acid (PubChem CID 91888329) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-propyl-2-thiomorpholin-4-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-propyl-2-thiomorpholin-4-ylpyrimidine-5-carboxylic acid
PubChem CID91888329
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name4-propyl-2-thiomorpholin-4-ylpyrimidine-5-carboxylic acid
SMILESCCCc1nc(N2CCSCC2)ncc1C(=O)O
InChIInChI=1S/C12H17N3O2S/c1-2-3-10-9(11(16)17)8-13-12(14-10)15-4-6-18-7-5-15/h8H,2-7H2,1H3,(H,16,17)
InChIKeyMASAECGCHIJQOB-UHFFFAOYSA-N
XLogP1.68
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-2-thiomorpholin-4-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-propyl-2-thiomorpholin-4-ylpyrimidine-5-carboxylic acid (CID 91888329) is 4-propyl-2-thiomorpholin-4-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-propyl-2-thiomorpholin-4-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-propyl-2-thiomorpholin-4-ylpyrimidine-5-carboxylic acid is CCCc1nc(N2CCSCC2)ncc1C(=O)O.
What is the InChIKey of 4-propyl-2-thiomorpholin-4-ylpyrimidine-5-carboxylic acid?
The InChIKey is MASAECGCHIJQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-2-3-10-9(11(16)17)8-13-12(14-10)15-4-6-18-7-5-15/h8H,2-7H2,1H3,(H,16,17).
What are the key properties of 4-propyl-2-thiomorpholin-4-ylpyrimidine-5-carboxylic acid?
4-propyl-2-thiomorpholin-4-ylpyrimidine-5-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-2-thiomorpholin-4-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 91888329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).