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

C20H21N5O2 — CID 19147874

IUPACethyl 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(Nc2ccccc2C)c1N
InChIInChI=1S/C20H21N5O2/c1-3-27-20(26)14-9-5-7-11-16(14)25-19-17(21)18(22-12-23-19)24-15-10-6-4-8-13(15)2/h4-12H,3,21H2,1-2H3,(H2,22,23,24,25)
InChIKeyTZXRVIPQPNANGM-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.03
Rot. Bonds6

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

ethyl 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 19147874) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is ethyl 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID19147874
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Nameethyl 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(Nc2ccccc2C)c1N
InChIInChI=1S/C20H21N5O2/c1-3-27-20(26)14-9-5-7-11-16(14)25-19-17(21)18(22-12-23-19)24-15-10-6-4-8-13(15)2/h4-12H,3,21H2,1-2H3,(H2,22,23,24,25)
InChIKeyTZXRVIPQPNANGM-UHFFFAOYSA-N
XLogP4.03
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[5-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzoate
CID 19135337
ethyl 2-[[5-amino-6-(2-chloroanilino)pyrimidin-4-yl]amino]benzoate
CID 19147988
ethyl 2-[[5-amino-6-(2,2-diphenylhydrazinyl)pyrimidin-4-yl]amino]benzoate
CID 19146679
ethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22546738
ethyl 2-[[5-amino-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate
CID 22545282
ethyl 2-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 19149867
ethyl 2-[[5-amino-6-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19153895
ethyl 2-[[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 19152080
ethyl 2-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzoate
CID 19141549
ethyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19140401
ethyl 2-[[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19154268
ethyl 2-(pyrido[2,3-d]pyrimidin-4-ylamino)benzoate
CID 56689510

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]amino]benzoate (CID 19147874) is ethyl 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1ncnc(Nc2ccccc2C)c1N.
What is the InChIKey of ethyl 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is TZXRVIPQPNANGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-3-27-20(26)14-9-5-7-11-16(14)25-19-17(21)18(22-12-23-19)24-15-10-6-4-8-13(15)2/h4-12H,3,21H2,1-2H3,(H2,22,23,24,25).
What are the key properties of ethyl 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]amino]benzoate?
ethyl 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 363.42 g/mol, XLogP of 4.03, 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-(2-methylanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19147874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).