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

C11H12N4O2S — CID 79401986

IUPAC3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nccc(CNc2snc(C)c2C(=O)O)n1
InChIInChI=1S/C11H12N4O2S/c1-6-9(11(16)17)10(18-15-6)13-5-8-3-4-12-7(2)14-8/h3-4,13H,5H2,1-2H3,(H,16,17)
InChIKeyQZKMKMZCHWWSTD-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.86
Rot. Bonds4

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

3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid (PubChem CID 79401986) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid
PubChem CID79401986
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nccc(CNc2snc(C)c2C(=O)O)n1
InChIInChI=1S/C11H12N4O2S/c1-6-9(11(16)17)10(18-15-6)13-5-8-3-4-12-7(2)14-8/h3-4,13H,5H2,1-2H3,(H,16,17)
InChIKeyQZKMKMZCHWWSTD-UHFFFAOYSA-N
XLogP1.86
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-Methyl-2-(pyrimidin-2-yl)pyrimidine-5-carboxylic acid
CID 61699985
5-Pyrimidin-2-yl-1,2-thiazole-4-carboxylic acid
CID 168950691
5-(3-Imidazol-1-ylpropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60869179
3-Methyl-5-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]-1,2-thiazole-4-carboxylic acid
CID 60869577
2-[(2-Methylpyrimidin-4-yl)methylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114434
1,3-Dimethyl-5-[(2-methylpyrimidin-4-yl)methylamino]pyrazole-4-carboxylic acid
CID 63757593
4-Methyl-[2,4'-bipyrimidine]-5-carboxylic acid
CID 63987300
Ethyl 3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate
CID 79364319
1-[3-Methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazol-4-yl]ethanone
CID 79364398
N,3-dimethyl-4-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)-1,2-thiazol-5-amine
CID 79392407
3-Methyl-5-[2-(1-methylimidazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylic acid
CID 79402067
5-(1-Imidazol-1-ylpropan-2-ylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402222

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid (CID 79401986) is 3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid is Cc1nccc(CNc2snc(C)c2C(=O)O)n1.
What is the InChIKey of 3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is QZKMKMZCHWWSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-6-9(11(16)17)10(18-15-6)13-5-8-3-4-12-7(2)14-8/h3-4,13H,5H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 264.31 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79401986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).