ethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate

C20H20ClN5O2 — CID 22546738

IUPACethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(Nc2ccc(C)c(Cl)c2)c1N
InChIInChI=1S/C20H20ClN5O2/c1-3-28-20(27)14-6-4-5-7-16(14)26-19-17(22)18(23-11-24-19)25-13-9-8-12(2)15(21)10-13/h4-11H,3,22H2,1-2H3,(H2,23,24,25,26)
InChIKeyPNNXWACMDRSQDX-UHFFFAOYSA-N
MW397.87 g/mol
LogP4.68
Rot. Bonds6

About ethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate

ethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 22546738) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is ethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID22546738
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Nameethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(Nc2ccc(C)c(Cl)c2)c1N
InChIInChI=1S/C20H20ClN5O2/c1-3-28-20(27)14-6-4-5-7-16(14)26-19-17(22)18(23-11-24-19)25-13-9-8-12(2)15(21)10-13/h4-11H,3,22H2,1-2H3,(H2,23,24,25,26)
InChIKeyPNNXWACMDRSQDX-UHFFFAOYSA-N
XLogP4.68
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[5-amino-6-(2-chloroanilino)pyrimidin-4-yl]amino]benzoate
CID 19147988
ethyl 2-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 19149867
ethyl 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 19147874
6-N-(3-chloro-4-methylphenyl)-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544026
methyl 2-[[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19146268
ethyl 2-[[5-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzoate
CID 19135337
6-N-(3-chloro-4-methylphenyl)-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine
CID 22546620
ethyl 2-[[5-amino-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate
CID 22545282
ethyl 2-[[5-amino-6-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19153895
N'-[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]-2-methylbenzohydrazide
CID 22546673
ethyl 2-[[5-amino-6-(2,2-diphenylhydrazinyl)pyrimidin-4-yl]amino]benzoate
CID 19146679
methyl 2-[[5-amino-6-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 22544319

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate (CID 22546738) is ethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1ncnc(Nc2ccc(C)c(Cl)c2)c1N.
What is the InChIKey of ethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is PNNXWACMDRSQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c1-3-28-20(27)14-6-4-5-7-16(14)26-19-17(22)18(23-11-24-19)25-13-9-8-12(2)15(21)10-13/h4-11H,3,22H2,1-2H3,(H2,23,24,25,26).
What are the key properties of ethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate?
ethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 397.87 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22546738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).