4-propan-2-yl-2-(thian-2-yl)pyrimidine-5-carboxylic acid

C13H18N2O2S — CID 80638062

IUPAC4-propan-2-yl-2-(thian-2-yl)pyrimidine-5-carboxylic acid
SMILESCC(C)c1nc(C2CCCCS2)ncc1C(=O)O
InChIInChI=1S/C13H18N2O2S/c1-8(2)11-9(13(16)17)7-14-12(15-11)10-5-3-4-6-18-10/h7-8,10H,3-6H2,1-2H3,(H,16,17)
InChIKeyKZHWGLOGEVCTDR-UHFFFAOYSA-N
MW266.37 g/mol
LogP3.26
Rot. Bonds3

About 4-propan-2-yl-2-(thian-2-yl)pyrimidine-5-carboxylic acid

4-propan-2-yl-2-(thian-2-yl)pyrimidine-5-carboxylic acid (PubChem CID 80638062) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-propan-2-yl-2-(thian-2-yl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-propan-2-yl-2-(thian-2-yl)pyrimidine-5-carboxylic acid
PubChem CID80638062
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name4-propan-2-yl-2-(thian-2-yl)pyrimidine-5-carboxylic acid
SMILESCC(C)c1nc(C2CCCCS2)ncc1C(=O)O
InChIInChI=1S/C13H18N2O2S/c1-8(2)11-9(13(16)17)7-14-12(15-11)10-5-3-4-6-18-10/h7-8,10H,3-6H2,1-2H3,(H,16,17)
InChIKeyKZHWGLOGEVCTDR-UHFFFAOYSA-N
XLogP3.26
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-2-(thian-2-yl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-propan-2-yl-2-(thian-2-yl)pyrimidine-5-carboxylic acid (CID 80638062) is 4-propan-2-yl-2-(thian-2-yl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-propan-2-yl-2-(thian-2-yl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-propan-2-yl-2-(thian-2-yl)pyrimidine-5-carboxylic acid is CC(C)c1nc(C2CCCCS2)ncc1C(=O)O.
What is the InChIKey of 4-propan-2-yl-2-(thian-2-yl)pyrimidine-5-carboxylic acid?
The InChIKey is KZHWGLOGEVCTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-8(2)11-9(13(16)17)7-14-12(15-11)10-5-3-4-6-18-10/h7-8,10H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 4-propan-2-yl-2-(thian-2-yl)pyrimidine-5-carboxylic acid?
4-propan-2-yl-2-(thian-2-yl)pyrimidine-5-carboxylic acid has a molecular weight of 266.37 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2-(thian-2-yl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 80638062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).