2-[[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid

C12H12N4O4S — CID 66379336

IUPAC2-[[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCOC(=O)c1nc(C)cc(NCc2nc(C(=O)O)cs2)n1
InChIInChI=1S/C12H12N4O4S/c1-6-3-8(16-10(14-6)12(19)20-2)13-4-9-15-7(5-21-9)11(17)18/h3,5H,4H2,1-2H3,(H,17,18)(H,13,14,16)
InChIKeyNXNDAYBFYFKZDO-UHFFFAOYSA-N
MW308.32 g/mol
LogP1.34
Rot. Bonds5

About 2-[[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66379336) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is 2-[[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66379336
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Name2-[[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCOC(=O)c1nc(C)cc(NCc2nc(C(=O)O)cs2)n1
InChIInChI=1S/C12H12N4O4S/c1-6-3-8(16-10(14-6)12(19)20-2)13-4-9-15-7(5-21-9)11(17)18/h3,5H,4H2,1-2H3,(H,17,18)(H,13,14,16)
InChIKeyNXNDAYBFYFKZDO-UHFFFAOYSA-N
XLogP1.34
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methylamino]pyrimidine-2-carboxylate
CID 66286050
methyl 4-methyl-6-(pyridin-4-ylmethylamino)pyrimidine-2-carboxylate
CID 66286224
2-[[(2-methylpyrimidin-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379144
methyl 4-[[4-(hydroxymethyl)phenyl]methylamino]-6-methylpyrimidine-2-carboxylate
CID 107232375
methyl 4-(2-hydroxyethylamino)-6-methylpyrimidine-2-carboxylate
CID 66285824
methyl 4-methyl-6-[2-(methylamino)ethylamino]pyrimidine-2-carboxylate
CID 66284897
2-[(4-carbamoyl-3-methylanilino)methyl]-1,3-thiazole-4-carboxylic acid
CID 81273300
2-[[(5-methylpyrimidin-2-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378949
3-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid
CID 113307925
2-[[(3-carbamoyl-6-methyl-2-pyridinyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381269
2-[[(3-methoxycarbonyl-2-pyridinyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379533
6-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]pyrimidine-4-carboxylic acid
CID 107553402

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 66379336) is 2-[[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid is COC(=O)c1nc(C)cc(NCc2nc(C(=O)O)cs2)n1.
What is the InChIKey of 2-[[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is NXNDAYBFYFKZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c1-6-3-8(16-10(14-6)12(19)20-2)13-4-9-15-7(5-21-9)11(17)18/h3,5H,4H2,1-2H3,(H,17,18)(H,13,14,16).
What are the key properties of 2-[[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 308.32 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66379336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).