ethyl 3-chloro-2-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoate

C18H17ClN4O2S — CID 11741022

IUPACethyl 3-chloro-2-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Cl)c1Nc1nccc(-c2sc(C)nc2C)n1
InChIInChI=1S/C18H17ClN4O2S/c1-4-25-17(24)12-6-5-7-13(19)15(12)23-18-20-9-8-14(22-18)16-10(2)21-11(3)26-16/h5-9H,4H2,1-3H3,(H,20,22,23)
InChIKeyFIEIFFVVALLUHK-UHFFFAOYSA-N
MW388.88 g/mol
LogP4.79
Rot. Bonds5

About ethyl 3-chloro-2-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoate

ethyl 3-chloro-2-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoate (PubChem CID 11741022) has the molecular formula C18H17ClN4O2S and a molecular weight of 388.88 g/mol. Its IUPAC name is ethyl 3-chloro-2-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-2-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoate
PubChem CID11741022
Molecular FormulaC18H17ClN4O2S
Molecular Weight388.88 g/mol
Exact Mass388.08
IUPAC Nameethyl 3-chloro-2-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Cl)c1Nc1nccc(-c2sc(C)nc2C)n1
InChIInChI=1S/C18H17ClN4O2S/c1-4-25-17(24)12-6-5-7-13(19)15(12)23-18-20-9-8-14(22-18)16-10(2)21-11(3)26-16/h5-9H,4H2,1-3H3,(H,20,22,23)
InChIKeyFIEIFFVVALLUHK-UHFFFAOYSA-N
XLogP4.79
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-2-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 3-chloro-2-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoate (CID 11741022) is ethyl 3-chloro-2-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-chloro-2-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 3-chloro-2-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1cccc(Cl)c1Nc1nccc(-c2sc(C)nc2C)n1.
What is the InChIKey of ethyl 3-chloro-2-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is FIEIFFVVALLUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2S/c1-4-25-17(24)12-6-5-7-13(19)15(12)23-18-20-9-8-14(22-18)16-10(2)21-11(3)26-16/h5-9H,4H2,1-3H3,(H,20,22,23).
What are the key properties of ethyl 3-chloro-2-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoate?
ethyl 3-chloro-2-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoate has a molecular weight of 388.88 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-2-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 11741022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).