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

C19H17ClN4O2 — CID 112929619

IUPACmethyl 4-[[4-(2-chloroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(C)cc(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C19H17ClN4O2/c1-12-11-17(23-16-6-4-3-5-15(16)20)24-19(21-12)22-14-9-7-13(8-10-14)18(25)26-2/h3-11H,1-2H3,(H2,21,22,23,24)
InChIKeyUJUTTXDGSALQGO-UHFFFAOYSA-N
MW368.82 g/mol
LogP4.71
Rot. Bonds5

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

methyl 4-[[4-(2-chloroanilino)-6-methylpyrimidin-2-yl]amino]benzoate (PubChem CID 112929619) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is methyl 4-[[4-(2-chloroanilino)-6-methylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2-chloroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
PubChem CID112929619
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Namemethyl 4-[[4-(2-chloroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(C)cc(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C19H17ClN4O2/c1-12-11-17(23-16-6-4-3-5-15(16)20)24-19(21-12)22-14-9-7-13(8-10-14)18(25)26-2/h3-11H,1-2H3,(H2,21,22,23,24)
InChIKeyUJUTTXDGSALQGO-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 4-[[4-(2-chloroanilino)-6-methylpyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950
methyl 4-[[4-methyl-6-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]benzoate
CID 112928963
methyl 4-[[4-[(2-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112917833
methyl 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929862
methyl 4-[[4-(2,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112928090
methyl 4-[[4-(2,6-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112928389
methyl 4-chloro-3-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930625
methyl 4-chloro-3-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929477
methyl 4-[[6-methyl-2-(2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112931067
methyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929863
methyl 4-chloro-3-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931675
methyl 4-[[2-(2,6-difluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931655

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2-chloroanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(2-chloroanilino)-6-methylpyrimidin-2-yl]amino]benzoate (CID 112929619) is methyl 4-[[4-(2-chloroanilino)-6-methylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(2-chloroanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(2-chloroanilino)-6-methylpyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(C)cc(Nc3ccccc3Cl)n2)cc1.
What is the InChIKey of methyl 4-[[4-(2-chloroanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
The InChIKey is UJUTTXDGSALQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c1-12-11-17(23-16-6-4-3-5-15(16)20)24-19(21-12)22-14-9-7-13(8-10-14)18(25)26-2/h3-11H,1-2H3,(H2,21,22,23,24).
What are the key properties of methyl 4-[[4-(2-chloroanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
methyl 4-[[4-(2-chloroanilino)-6-methylpyrimidin-2-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 4-[[4-(2-chloroanilino)-6-methylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112929619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).