ethyl 2-[[4-chloro-6-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C15H17ClN4O4S — CID 23545950

IUPACethyl 2-[[4-chloro-6-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)Cc1cc(Cl)nc(Nc2nc(C)c(C(=O)OCC)s2)n1
InChIInChI=1S/C15H17ClN4O4S/c1-4-23-11(21)7-9-6-10(16)19-14(18-9)20-15-17-8(3)12(25-15)13(22)24-5-2/h6H,4-5,7H2,1-3H3,(H,17,18,19,20)
InChIKeyLYUCMVHKWPMQPM-UHFFFAOYSA-N
MW384.85 g/mol
LogP2.92
Rot. Bonds7

About ethyl 2-[[4-chloro-6-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[4-chloro-6-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 23545950) has the molecular formula C15H17ClN4O4S and a molecular weight of 384.85 g/mol. Its IUPAC name is ethyl 2-[[4-chloro-6-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-chloro-6-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID23545950
Molecular FormulaC15H17ClN4O4S
Molecular Weight384.85 g/mol
Exact Mass384.07
IUPAC Nameethyl 2-[[4-chloro-6-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)Cc1cc(Cl)nc(Nc2nc(C)c(C(=O)OCC)s2)n1
InChIInChI=1S/C15H17ClN4O4S/c1-4-23-11(21)7-9-6-10(16)19-14(18-9)20-15-17-8(3)12(25-15)13(22)24-5-2/h6H,4-5,7H2,1-3H3,(H,17,18,19,20)
InChIKeyLYUCMVHKWPMQPM-UHFFFAOYSA-N
XLogP2.92
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.85
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-chloro-6-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[4-chloro-6-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 23545950) is ethyl 2-[[4-chloro-6-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[4-chloro-6-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[4-chloro-6-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)Cc1cc(Cl)nc(Nc2nc(C)c(C(=O)OCC)s2)n1.
What is the InChIKey of ethyl 2-[[4-chloro-6-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is LYUCMVHKWPMQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O4S/c1-4-23-11(21)7-9-6-10(16)19-14(18-9)20-15-17-8(3)12(25-15)13(22)24-5-2/h6H,4-5,7H2,1-3H3,(H,17,18,19,20).
What are the key properties of ethyl 2-[[4-chloro-6-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[4-chloro-6-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 384.85 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-chloro-6-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 23545950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).