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

C15H19N5O2 — CID 19135337

IUPACethyl 2-[[5-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCNc1ncnc(Nc2ccccc2C(=O)OCC)c1N
InChIInChI=1S/C15H19N5O2/c1-3-17-13-12(16)14(19-9-18-13)20-11-8-6-5-7-10(11)15(21)22-4-2/h5-9H,3-4,16H2,1-2H3,(H2,17,18,19,20)
InChIKeyDOSZUJFTALRNQL-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.41
Rot. Bonds6

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

ethyl 2-[[5-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 19135337) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is ethyl 2-[[5-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID19135337
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Nameethyl 2-[[5-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCNc1ncnc(Nc2ccccc2C(=O)OCC)c1N
InChIInChI=1S/C15H19N5O2/c1-3-17-13-12(16)14(19-9-18-13)20-11-8-6-5-7-10(11)15(21)22-4-2/h5-9H,3-4,16H2,1-2H3,(H2,17,18,19,20)
InChIKeyDOSZUJFTALRNQL-UHFFFAOYSA-N
XLogP2.41
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-(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-[(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-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 22541770
ethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22546738
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[5-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzoate (CID 19135337) is ethyl 2-[[5-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[5-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[5-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzoate is CCNc1ncnc(Nc2ccccc2C(=O)OCC)c1N.
What is the InChIKey of ethyl 2-[[5-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is DOSZUJFTALRNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-3-17-13-12(16)14(19-9-18-13)20-11-8-6-5-7-10(11)15(21)22-4-2/h5-9H,3-4,16H2,1-2H3,(H2,17,18,19,20).
What are the key properties of ethyl 2-[[5-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzoate?
ethyl 2-[[5-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 301.35 g/mol, XLogP of 2.41, 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-(ethylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19135337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).