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

C16H15N5O2S — CID 134150869

IUPACethyl 4-pyridin-2-yl-2-(pyrimidin-2-ylmethylamino)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NCc2ncccn2)nc1-c1ccccn1
InChIInChI=1S/C16H15N5O2S/c1-2-23-15(22)14-13(11-6-3-4-7-17-11)21-16(24-14)20-10-12-18-8-5-9-19-12/h3-9H,2,10H2,1H3,(H,20,21)
InChIKeyHBXLLQRXHWFDCT-UHFFFAOYSA-N
MW341.40 g/mol
LogP2.78
Rot. Bonds6

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

ethyl 4-pyridin-2-yl-2-(pyrimidin-2-ylmethylamino)-1,3-thiazole-5-carboxylate (PubChem CID 134150869) has the molecular formula C16H15N5O2S and a molecular weight of 341.40 g/mol. Its IUPAC name is ethyl 4-pyridin-2-yl-2-(pyrimidin-2-ylmethylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-pyridin-2-yl-2-(pyrimidin-2-ylmethylamino)-1,3-thiazole-5-carboxylate
PubChem CID134150869
Molecular FormulaC16H15N5O2S
Molecular Weight341.40 g/mol
Exact Mass341.09
IUPAC Nameethyl 4-pyridin-2-yl-2-(pyrimidin-2-ylmethylamino)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NCc2ncccn2)nc1-c1ccccn1
InChIInChI=1S/C16H15N5O2S/c1-2-23-15(22)14-13(11-6-3-4-7-17-11)21-16(24-14)20-10-12-18-8-5-9-19-12/h3-9H,2,10H2,1H3,(H,20,21)
InChIKeyHBXLLQRXHWFDCT-UHFFFAOYSA-N
XLogP2.78
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-pyridin-2-yl-2-(pyrimidin-2-ylmethylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-pyridin-2-yl-2-(pyrimidin-2-ylmethylamino)-1,3-thiazole-5-carboxylate (CID 134150869) is ethyl 4-pyridin-2-yl-2-(pyrimidin-2-ylmethylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-pyridin-2-yl-2-(pyrimidin-2-ylmethylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-pyridin-2-yl-2-(pyrimidin-2-ylmethylamino)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NCc2ncccn2)nc1-c1ccccn1.
What is the InChIKey of ethyl 4-pyridin-2-yl-2-(pyrimidin-2-ylmethylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is HBXLLQRXHWFDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2S/c1-2-23-15(22)14-13(11-6-3-4-7-17-11)21-16(24-14)20-10-12-18-8-5-9-19-12/h3-9H,2,10H2,1H3,(H,20,21).
What are the key properties of ethyl 4-pyridin-2-yl-2-(pyrimidin-2-ylmethylamino)-1,3-thiazole-5-carboxylate?
ethyl 4-pyridin-2-yl-2-(pyrimidin-2-ylmethylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 341.40 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-pyridin-2-yl-2-(pyrimidin-2-ylmethylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 134150869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).