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

C17H15ClN4O2S — CID 10339417

IUPACmethyl 2-chloro-3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(-c3sc(C)nc3C)n2)c1Cl
InChIInChI=1S/C17H15ClN4O2S/c1-9-15(25-10(2)20-9)13-7-8-19-17(22-13)21-12-6-4-5-11(14(12)18)16(23)24-3/h4-8H,1-3H3,(H,19,21,22)
InChIKeyLFBXTWDITAQQJO-UHFFFAOYSA-N
MW374.85 g/mol
LogP4.40
Rot. Bonds4

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

methyl 2-chloro-3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoate (PubChem CID 10339417) has the molecular formula C17H15ClN4O2S and a molecular weight of 374.85 g/mol. Its IUPAC name is methyl 2-chloro-3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoate
PubChem CID10339417
Molecular FormulaC17H15ClN4O2S
Molecular Weight374.85 g/mol
Exact Mass374.06
IUPAC Namemethyl 2-chloro-3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(-c3sc(C)nc3C)n2)c1Cl
InChIInChI=1S/C17H15ClN4O2S/c1-9-15(25-10(2)20-9)13-7-8-19-17(22-13)21-12-6-4-5-11(14(12)18)16(23)24-3/h4-8H,1-3H3,(H,19,21,22)
InChIKeyLFBXTWDITAQQJO-UHFFFAOYSA-N
XLogP4.40
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-chloro-3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoate (CID 10339417) is methyl 2-chloro-3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2nccc(-c3sc(C)nc3C)n2)c1Cl.
What is the InChIKey of methyl 2-chloro-3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is LFBXTWDITAQQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2S/c1-9-15(25-10(2)20-9)13-7-8-19-17(22-13)21-12-6-4-5-11(14(12)18)16(23)24-3/h4-8H,1-3H3,(H,19,21,22).
What are the key properties of methyl 2-chloro-3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoate?
methyl 2-chloro-3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoate has a molecular weight of 374.85 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 10339417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).