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

C19H17ClN4O2 — CID 112903901

IUPACmethyl 3-[[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccnc(Nc3cccc(Cl)c3C)n2)c1
InChIInChI=1S/C19H17ClN4O2/c1-12-15(20)7-4-8-16(12)23-19-21-10-9-17(24-19)22-14-6-3-5-13(11-14)18(25)26-2/h3-11H,1-2H3,(H2,21,22,23,24)
InChIKeyWBMUYQCYBVZBDF-UHFFFAOYSA-N
MW368.82 g/mol
LogP4.71
Rot. Bonds5

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

methyl 3-[[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112903901) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is methyl 3-[[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID112903901
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Namemethyl 3-[[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccnc(Nc3cccc(Cl)c3C)n2)c1
InChIInChI=1S/C19H17ClN4O2/c1-12-15(20)7-4-8-16(12)23-19-21-10-9-17(24-19)22-14-6-3-5-13(11-14)18(25)26-2/h3-11H,1-2H3,(H2,21,22,23,24)
InChIKeyWBMUYQCYBVZBDF-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 3-[[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 112905974
methyl 3-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112905912
methyl 2-[[4-(3-acetylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905594
methyl 3-[[2-[(3-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109221110
methyl 3-[[4-[(2-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109316787
methyl 3-[[4-(2-methoxy-5-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905029
methyl 3-[[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112890483
4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193859
methyl 3-[[4-(2,5-dimethoxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112905274
1-[3-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112904094
4-N-(5-chloro-2-methoxyphenyl)-2-N-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 112903886
methyl 4-chloro-3-[[4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112906031

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate (CID 112903901) is methyl 3-[[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2ccnc(Nc3cccc(Cl)c3C)n2)c1.
What is the InChIKey of methyl 3-[[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is WBMUYQCYBVZBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c1-12-15(20)7-4-8-16(12)23-19-21-10-9-17(24-19)22-14-6-3-5-13(11-14)18(25)26-2/h3-11H,1-2H3,(H2,21,22,23,24).
What are the key properties of methyl 3-[[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate?
methyl 3-[[2-(3-chloro-2-methylanilino)pyrimidin-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 3-[[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112903901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).