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

C19H20N6O2 — CID 22545282

IUPACethyl 2-[[5-amino-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(Nc2cc(C)ccn2)c1N
InChIInChI=1S/C19H20N6O2/c1-3-27-19(26)13-6-4-5-7-14(13)24-17-16(20)18(23-11-22-17)25-15-10-12(2)8-9-21-15/h4-11H,3,20H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyLFSBMSUDULIMAV-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.43
Rot. Bonds6

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

ethyl 2-[[5-amino-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate (PubChem CID 22545282) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is ethyl 2-[[5-amino-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-amino-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate
PubChem CID22545282
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Nameethyl 2-[[5-amino-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(Nc2cc(C)ccn2)c1N
InChIInChI=1S/C19H20N6O2/c1-3-27-19(26)13-6-4-5-7-14(13)24-17-16(20)18(23-11-22-17)25-15-10-12(2)8-9-21-15/h4-11H,3,20H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyLFSBMSUDULIMAV-UHFFFAOYSA-N
XLogP3.43
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[5-amino-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 19147874
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-(2,4-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-(2,2-diphenylhydrazinyl)pyrimidin-4-yl]amino]benzoate
CID 19146679
4-N-(4-methyl-2-pyridinyl)-6-N-naphthalen-1-ylpyrimidine-4,5,6-triamine
CID 22545164
ethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22546738
methyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866797
ethyl 2-[[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 19152080
ethyl 2-(pyrido[2,3-d]pyrimidin-4-ylamino)benzoate
CID 56689510
ethyl 2-[[6-(diethylamino)pyrimidin-4-yl]amino]benzoate
CID 112863557

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-amino-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[5-amino-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate (CID 22545282) is ethyl 2-[[5-amino-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[5-amino-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[5-amino-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1ncnc(Nc2cc(C)ccn2)c1N.
What is the InChIKey of ethyl 2-[[5-amino-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is LFSBMSUDULIMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-3-27-19(26)13-6-4-5-7-14(13)24-17-16(20)18(23-11-22-17)25-15-10-12(2)8-9-21-15/h4-11H,3,20H2,1-2H3,(H2,21,22,23,24,25).
What are the key properties of ethyl 2-[[5-amino-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate?
ethyl 2-[[5-amino-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 364.41 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-amino-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22545282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).