2-[methyl(pyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid

C9H8N4O2S — CID 96594904

IUPAC2-[methyl(pyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCN(c1ccncn1)c1ncc(C(=O)O)s1
InChIInChI=1S/C9H8N4O2S/c1-13(7-2-3-10-5-12-7)9-11-4-6(16-9)8(14)15/h2-5H,1H3,(H,14,15)
InChIKeyPYUSTVFWVVTQIE-UHFFFAOYSA-N
MW236.26 g/mol
LogP1.40
Rot. Bonds3

About 2-[methyl(pyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid

2-[methyl(pyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 96594904) has the molecular formula C9H8N4O2S and a molecular weight of 236.26 g/mol. Its IUPAC name is 2-[methyl(pyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[methyl(pyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid
PubChem CID96594904
Molecular FormulaC9H8N4O2S
Molecular Weight236.26 g/mol
Exact Mass236.04
IUPAC Name2-[methyl(pyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCN(c1ccncn1)c1ncc(C(=O)O)s1
InChIInChI=1S/C9H8N4O2S/c1-13(7-2-3-10-5-12-7)9-11-4-6(16-9)8(14)15/h2-5H,1H3,(H,14,15)
InChIKeyPYUSTVFWVVTQIE-UHFFFAOYSA-N
XLogP1.40
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(pyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[methyl(pyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid (CID 96594904) is 2-[methyl(pyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[methyl(pyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[methyl(pyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid is CN(c1ccncn1)c1ncc(C(=O)O)s1.
What is the InChIKey of 2-[methyl(pyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is PYUSTVFWVVTQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2S/c1-13(7-2-3-10-5-12-7)9-11-4-6(16-9)8(14)15/h2-5H,1H3,(H,14,15).
What are the key properties of 2-[methyl(pyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid?
2-[methyl(pyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 236.26 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(pyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 96594904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).