2-propan-2-yl-5-(1,3-thiazol-4-ylmethylamino)pyrimidine-4-carboxylic acid

C12H14N4O2S — CID 63825023

IUPAC2-propan-2-yl-5-(1,3-thiazol-4-ylmethylamino)pyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(NCc2cscn2)c(C(=O)O)n1
InChIInChI=1S/C12H14N4O2S/c1-7(2)11-14-4-9(10(16-11)12(17)18)13-3-8-5-19-6-15-8/h4-7,13H,3H2,1-2H3,(H,17,18)
InChIKeyVHBVYJZYAWFJIL-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.37
Rot. Bonds5

About 2-propan-2-yl-5-(1,3-thiazol-4-ylmethylamino)pyrimidine-4-carboxylic acid

2-propan-2-yl-5-(1,3-thiazol-4-ylmethylamino)pyrimidine-4-carboxylic acid (PubChem CID 63825023) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 2-propan-2-yl-5-(1,3-thiazol-4-ylmethylamino)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-propan-2-yl-5-(1,3-thiazol-4-ylmethylamino)pyrimidine-4-carboxylic acid
PubChem CID63825023
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name2-propan-2-yl-5-(1,3-thiazol-4-ylmethylamino)pyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(NCc2cscn2)c(C(=O)O)n1
InChIInChI=1S/C12H14N4O2S/c1-7(2)11-14-4-9(10(16-11)12(17)18)13-3-8-5-19-6-15-8/h4-7,13H,3H2,1-2H3,(H,17,18)
InChIKeyVHBVYJZYAWFJIL-UHFFFAOYSA-N
XLogP2.37
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5-(1,3-thiazol-4-ylmethylamino)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-propan-2-yl-5-(1,3-thiazol-4-ylmethylamino)pyrimidine-4-carboxylic acid (CID 63825023) is 2-propan-2-yl-5-(1,3-thiazol-4-ylmethylamino)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-propan-2-yl-5-(1,3-thiazol-4-ylmethylamino)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-propan-2-yl-5-(1,3-thiazol-4-ylmethylamino)pyrimidine-4-carboxylic acid is CC(C)c1ncc(NCc2cscn2)c(C(=O)O)n1.
What is the InChIKey of 2-propan-2-yl-5-(1,3-thiazol-4-ylmethylamino)pyrimidine-4-carboxylic acid?
The InChIKey is VHBVYJZYAWFJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-7(2)11-14-4-9(10(16-11)12(17)18)13-3-8-5-19-6-15-8/h4-7,13H,3H2,1-2H3,(H,17,18).
What are the key properties of 2-propan-2-yl-5-(1,3-thiazol-4-ylmethylamino)pyrimidine-4-carboxylic acid?
2-propan-2-yl-5-(1,3-thiazol-4-ylmethylamino)pyrimidine-4-carboxylic acid has a molecular weight of 278.34 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5-(1,3-thiazol-4-ylmethylamino)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 63825023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).