methyl 4-chloro-3-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate

C19H14ClN5O2 — CID 112866870

IUPACmethyl 4-chloro-3-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2cc(Nc3ccccc3C#N)ncn2)c1
InChIInChI=1S/C19H14ClN5O2/c1-27-19(26)12-6-7-14(20)16(8-12)25-18-9-17(22-11-23-18)24-15-5-3-2-4-13(15)10-21/h2-9,11H,1H3,(H2,22,23,24,25)
InChIKeyXCSAZTSJBROYIO-UHFFFAOYSA-N
MW379.81 g/mol
LogP4.28
Rot. Bonds5

About methyl 4-chloro-3-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate

methyl 4-chloro-3-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112866870) has the molecular formula C19H14ClN5O2 and a molecular weight of 379.81 g/mol. Its IUPAC name is methyl 4-chloro-3-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID112866870
Molecular FormulaC19H14ClN5O2
Molecular Weight379.81 g/mol
Exact Mass379.08
IUPAC Namemethyl 4-chloro-3-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2cc(Nc3ccccc3C#N)ncn2)c1
InChIInChI=1S/C19H14ClN5O2/c1-27-19(26)12-6-7-14(20)16(8-12)25-18-9-17(22-11-23-18)24-15-5-3-2-4-13(15)10-21/h2-9,11H,1H3,(H2,22,23,24,25)
InChIKeyXCSAZTSJBROYIO-UHFFFAOYSA-N
XLogP4.28
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.81
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-chloro-3-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112866857
methyl 4-chloro-3-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860294
methyl 3-[[6-[butyl(methyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 112864253
methyl 4-chloro-3-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 112858153
methyl 4-[[6-(2-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358072
methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 109340147
methyl 5-(2-cyanoanilino)pyrazine-2-carboxylate
CID 114059701
2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112865526
methyl 4-chloro-3-[[6-(3-methylbutylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109354365
methyl 4-chloro-3-[[6-(pentylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109354582
methyl 4-chloro-3-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate
CID 110383554
methyl 4-chloro-3-[[2-(N-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902133

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate (CID 112866870) is methyl 4-chloro-3-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Cl)c(Nc2cc(Nc3ccccc3C#N)ncn2)c1.
What is the InChIKey of methyl 4-chloro-3-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is XCSAZTSJBROYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O2/c1-27-19(26)12-6-7-14(20)16(8-12)25-18-9-17(22-11-23-18)24-15-5-3-2-4-13(15)10-21/h2-9,11H,1H3,(H2,22,23,24,25).
What are the key properties of methyl 4-chloro-3-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate?
methyl 4-chloro-3-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 379.81 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112866870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).