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

C13H16N4O2S — CID 116526595

IUPACethyl 5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NCc2ccnc(C)n2)sc1C
InChIInChI=1S/C13H16N4O2S/c1-4-19-12(18)11-8(2)20-13(17-11)15-7-10-5-6-14-9(3)16-10/h5-6H,4,7H2,1-3H3,(H,15,17)
InChIKeyZKXWLWQOIJCBKA-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.34
Rot. Bonds5

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

ethyl 5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]-1,3-thiazole-4-carboxylate (PubChem CID 116526595) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is ethyl 5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]-1,3-thiazole-4-carboxylate
PubChem CID116526595
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Nameethyl 5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NCc2ccnc(C)n2)sc1C
InChIInChI=1S/C13H16N4O2S/c1-4-19-12(18)11-8(2)20-13(17-11)15-7-10-5-6-14-9(3)16-10/h5-6H,4,7H2,1-3H3,(H,15,17)
InChIKeyZKXWLWQOIJCBKA-UHFFFAOYSA-N
XLogP2.34
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 115423761
ethyl 5-methyl-2-(2-pyridin-2-ylethylamino)-1,3-thiazole-4-carboxylate
CID 116526337
ethyl 5-methyl-2-(1,2,4-oxadiazol-3-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 106411471
ethyl 2-[(2-methylpyrimidin-4-yl)methylamino]benzoate
CID 62749628
ethyl 2-[(3,4-difluorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 116526631
ethyl 3-[2-[(2-methylpyrimidin-4-yl)methylamino]-1,3-thiazol-4-yl]propanoate
CID 103486583
ethyl 2-(tert-butylamino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526343
ethyl 5-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 51086961
ethyl 2-(cyclopropylmethylamino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526353
ethyl 5-methyl-2-[2-(1-methylpyrazol-3-yl)ethylamino]-1,3-thiazole-4-carboxylate
CID 106106707
ethyl 2-(2,6-difluoroanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526443
ethyl 2-(4-ethylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 893133

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]-1,3-thiazole-4-carboxylate (CID 116526595) is ethyl 5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(NCc2ccnc(C)n2)sc1C.
What is the InChIKey of ethyl 5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is ZKXWLWQOIJCBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-4-19-12(18)11-8(2)20-13(17-11)15-7-10-5-6-14-9(3)16-10/h5-6H,4,7H2,1-3H3,(H,15,17).
What are the key properties of ethyl 5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]-1,3-thiazole-4-carboxylate?
ethyl 5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 292.36 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 116526595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).