4-(2-methylpropyl)-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid

C12H13N3O2S — CID 114360335

IUPAC4-(2-methylpropyl)-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Cc1nc(-c2ccncn2)sc1C(=O)O
InChIInChI=1S/C12H13N3O2S/c1-7(2)5-9-10(12(16)17)18-11(15-9)8-3-4-13-6-14-8/h3-4,6-7H,5H2,1-2H3,(H,16,17)
InChIKeyMRRQLYJEKUNTHO-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.50
Rot. Bonds4

About 4-(2-methylpropyl)-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid

4-(2-methylpropyl)-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 114360335) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-(2-methylpropyl)-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylpropyl)-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid
PubChem CID114360335
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name4-(2-methylpropyl)-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Cc1nc(-c2ccncn2)sc1C(=O)O
InChIInChI=1S/C12H13N3O2S/c1-7(2)5-9-10(12(16)17)18-11(15-9)8-3-4-13-6-14-8/h3-4,6-7H,5H2,1-2H3,(H,16,17)
InChIKeyMRRQLYJEKUNTHO-UHFFFAOYSA-N
XLogP2.50
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(2-methylpropyl)-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid (CID 114360335) is 4-(2-methylpropyl)-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(2-methylpropyl)-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(2-methylpropyl)-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid is CC(C)Cc1nc(-c2ccncn2)sc1C(=O)O.
What is the InChIKey of 4-(2-methylpropyl)-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is MRRQLYJEKUNTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-7(2)5-9-10(12(16)17)18-11(15-9)8-3-4-13-6-14-8/h3-4,6-7H,5H2,1-2H3,(H,16,17).
What are the key properties of 4-(2-methylpropyl)-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid?
4-(2-methylpropyl)-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 263.32 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-2-pyrimidin-4-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114360335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).