methyl 4-chloro-3-[[2-(N-methylanilino)pyrimidin-4-yl]amino]benzoate

C19H17ClN4O2 — CID 112902133

IUPACmethyl 4-chloro-3-[[2-(N-methylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2ccnc(N(C)c3ccccc3)n2)c1
InChIInChI=1S/C19H17ClN4O2/c1-24(14-6-4-3-5-7-14)19-21-11-10-17(23-19)22-16-12-13(18(25)26-2)8-9-15(16)20/h3-12H,1-2H3,(H,21,22,23)
InChIKeySWGFWHWEDILGNE-UHFFFAOYSA-N
MW368.82 g/mol
LogP4.43
Rot. Bonds5

About methyl 4-chloro-3-[[2-(N-methylanilino)pyrimidin-4-yl]amino]benzoate

methyl 4-chloro-3-[[2-(N-methylanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112902133) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-(N-methylanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-(N-methylanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID112902133
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Namemethyl 4-chloro-3-[[2-(N-methylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2ccnc(N(C)c3ccccc3)n2)c1
InChIInChI=1S/C19H17ClN4O2/c1-24(14-6-4-3-5-7-14)19-21-11-10-17(23-19)22-16-12-13(18(25)26-2)8-9-15(16)20/h3-12H,1-2H3,(H,21,22,23)
InChIKeySWGFWHWEDILGNE-UHFFFAOYSA-N
XLogP4.43
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[2-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 112893102
4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193859
methyl 4-chloro-3-[[2-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate
CID 112885021
methyl 4-chloro-3-[[4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112906031
methyl 3-[[2-(butylamino)pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 112883109
methyl 4-chloro-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
CID 112886627
methyl 4-chloro-3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905031
methyl 4-chloro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate
CID 112906033
methyl 4-chloro-3-[[4-(propylamino)pyrimidin-2-yl]amino]benzoate
CID 112881876
methyl 4-chloro-3-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112866870
methyl 4-chloro-3-[[4-(N-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112928800
methyl 4-chloro-3-[[2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112873319

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-(N-methylanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-(N-methylanilino)pyrimidin-4-yl]amino]benzoate (CID 112902133) is methyl 4-chloro-3-[[2-(N-methylanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-(N-methylanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-(N-methylanilino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Cl)c(Nc2ccnc(N(C)c3ccccc3)n2)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-(N-methylanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is SWGFWHWEDILGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c1-24(14-6-4-3-5-7-14)19-21-11-10-17(23-19)22-16-12-13(18(25)26-2)8-9-15(16)20/h3-12H,1-2H3,(H,21,22,23).
What are the key properties of methyl 4-chloro-3-[[2-(N-methylanilino)pyrimidin-4-yl]amino]benzoate?
methyl 4-chloro-3-[[2-(N-methylanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 368.82 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-(N-methylanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112902133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).