methyl 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate

C19H17ClN4O2 — CID 112929862

IUPACmethyl 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(C)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C19H17ClN4O2/c1-12-11-17(23-16-6-4-3-5-15(16)18(25)26-2)24-19(21-12)22-14-9-7-13(20)8-10-14/h3-11H,1-2H3,(H2,21,22,23,24)
InChIKeyYYLBRCQUXOFMIL-UHFFFAOYSA-N
MW368.82 g/mol
LogP4.71
Rot. Bonds5

About methyl 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate

methyl 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112929862) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is methyl 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112929862
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Namemethyl 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(C)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C19H17ClN4O2/c1-12-11-17(23-16-6-4-3-5-15(16)18(25)26-2)24-19(21-12)22-14-9-7-13(20)8-10-14/h3-11H,1-2H3,(H2,21,22,23,24)
InChIKeyYYLBRCQUXOFMIL-UHFFFAOYSA-N
XLogP4.71
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[4-(2-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929325
methyl 2-[[4-[4-(dimethylamino)anilino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112931594
methyl 4-[[4-(2-chloroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929619
ethyl 2-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930767
methyl 2-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930880
methyl 2-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931585
methyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929863
methyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903774
methyl 2-[[2-(2,5-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931164
2-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194644
ethyl 2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930710
methyl 2-[(2-methoxy-6-methylpyrimidin-4-yl)amino]benzoate
CID 16662001

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate (CID 112929862) is methyl 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1cc(C)nc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of methyl 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is YYLBRCQUXOFMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c1-12-11-17(23-16-6-4-3-5-15(16)18(25)26-2)24-19(21-12)22-14-9-7-13(20)8-10-14/h3-11H,1-2H3,(H2,21,22,23,24).
What are the key properties of methyl 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
methyl 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 368.82 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112929862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).