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

C13H16N4O2S — CID 79364319

IUPACethyl 3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nsc1NCc1ccnc(C)n1
InChIInChI=1S/C13H16N4O2S/c1-4-19-13(18)11-8(2)17-20-12(11)15-7-10-5-6-14-9(3)16-10/h5-6,15H,4,7H2,1-3H3
InChIKeyYAKZSUSBFMAKGF-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.34
Rot. Bonds5

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

ethyl 3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate (PubChem CID 79364319) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is ethyl 3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate
PubChem CID79364319
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Nameethyl 3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nsc1NCc1ccnc(C)n1
InChIInChI=1S/C13H16N4O2S/c1-4-19-13(18)11-8(2)17-20-12(11)15-7-10-5-6-14-9(3)16-10/h5-6,15H,4,7H2,1-3H3
InChIKeyYAKZSUSBFMAKGF-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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate (CID 79364319) is ethyl 3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(C)nsc1NCc1ccnc(C)n1.
What is the InChIKey of ethyl 3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate?
The InChIKey is YAKZSUSBFMAKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-4-19-13(18)11-8(2)17-20-12(11)15-7-10-5-6-14-9(3)16-10/h5-6,15H,4,7H2,1-3H3.
What are the key properties of ethyl 3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate?
ethyl 3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-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 3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 79364319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).