ethyl 4-pyrimidin-4-yl-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxylate

C14H12N6O2S — CID 134156838

IUPACethyl 4-pyrimidin-4-yl-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ncccn2)nc1-c1ccncn1
InChIInChI=1S/C14H12N6O2S/c1-2-22-12(21)11-10(9-4-7-15-8-18-9)19-14(23-11)20-13-16-5-3-6-17-13/h3-8H,2H2,1H3,(H,16,17,19,20)
InChIKeyKJASIAWXGPBZRT-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.31
Rot. Bonds5

About ethyl 4-pyrimidin-4-yl-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxylate

ethyl 4-pyrimidin-4-yl-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxylate (PubChem CID 134156838) has the molecular formula C14H12N6O2S and a molecular weight of 328.36 g/mol. Its IUPAC name is ethyl 4-pyrimidin-4-yl-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-pyrimidin-4-yl-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxylate
PubChem CID134156838
Molecular FormulaC14H12N6O2S
Molecular Weight328.36 g/mol
Exact Mass328.07
IUPAC Nameethyl 4-pyrimidin-4-yl-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ncccn2)nc1-c1ccncn1
InChIInChI=1S/C14H12N6O2S/c1-2-22-12(21)11-10(9-4-7-15-8-18-9)19-14(23-11)20-13-16-5-3-6-17-13/h3-8H,2H2,1H3,(H,16,17,19,20)
InChIKeyKJASIAWXGPBZRT-UHFFFAOYSA-N
XLogP2.31
TPSA102.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-pyrimidin-4-yl-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-pyrimidin-4-yl-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxylate (CID 134156838) is ethyl 4-pyrimidin-4-yl-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-pyrimidin-4-yl-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-pyrimidin-4-yl-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2ncccn2)nc1-c1ccncn1.
What is the InChIKey of ethyl 4-pyrimidin-4-yl-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is KJASIAWXGPBZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O2S/c1-2-22-12(21)11-10(9-4-7-15-8-18-9)19-14(23-11)20-13-16-5-3-6-17-13/h3-8H,2H2,1H3,(H,16,17,19,20).
What are the key properties of ethyl 4-pyrimidin-4-yl-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxylate?
ethyl 4-pyrimidin-4-yl-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 328.36 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-pyrimidin-4-yl-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 134156838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).