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

C19H15N5O2 — CID 112866857

IUPACmethyl 4-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(Nc3ccccc3C#N)ncn2)cc1
InChIInChI=1S/C19H15N5O2/c1-26-19(25)13-6-8-15(9-7-13)23-17-10-18(22-12-21-17)24-16-5-3-2-4-14(16)11-20/h2-10,12H,1H3,(H2,21,22,23,24)
InChIKeyFMUIKWPFFMGQKD-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.62
Rot. Bonds5

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

methyl 4-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112866857) has the molecular formula C19H15N5O2 and a molecular weight of 345.36 g/mol. Its IUPAC name is methyl 4-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID112866857
Molecular FormulaC19H15N5O2
Molecular Weight345.36 g/mol
Exact Mass345.12
IUPAC Namemethyl 4-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(Nc3ccccc3C#N)ncn2)cc1
InChIInChI=1S/C19H15N5O2/c1-26-19(25)13-6-8-15(9-7-13)23-17-10-18(22-12-21-17)24-16-5-3-2-4-14(16)11-20/h2-10,12H,1H3,(H2,21,22,23,24)
InChIKeyFMUIKWPFFMGQKD-UHFFFAOYSA-N
XLogP3.62
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 4-chloro-3-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112866870
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836
methyl 4-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865516
methyl 4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866670
N-(2-cyanophenyl)-6-(4-methylanilino)pyrimidine-4-carboxamide
CID 109356261
2-[[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112866933
methyl 5-(2-cyanoanilino)pyrazine-2-carboxylate
CID 114059701
N-[4-[[6-(2-cyanoanilino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112878813
methyl 2-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865413
ethyl 4-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112867089
2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112865526
ethyl 2-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112867168

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate (CID 112866857) is methyl 4-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2cc(Nc3ccccc3C#N)ncn2)cc1.
What is the InChIKey of methyl 4-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is FMUIKWPFFMGQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2/c1-26-19(25)13-6-8-15(9-7-13)23-17-10-18(22-12-21-17)24-16-5-3-2-4-14(16)11-20/h2-10,12H,1H3,(H2,21,22,23,24).
What are the key properties of methyl 4-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate?
methyl 4-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 345.36 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112866857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).