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

C19H21N7O2 — CID 19141549

IUPACethyl 2-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(N(CCC#N)CCC#N)c1N
InChIInChI=1S/C19H21N7O2/c1-2-28-19(27)14-7-3-4-8-15(14)25-17-16(22)18(24-13-23-17)26(11-5-9-20)12-6-10-21/h3-4,7-8,13H,2,5-6,11-12,22H2,1H3,(H,23,24,25)
InChIKeyKIODQMXXAOQPBH-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.61
Rot. Bonds9

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

ethyl 2-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzoate (PubChem CID 19141549) has the molecular formula C19H21N7O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is ethyl 2-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzoate
PubChem CID19141549
Molecular FormulaC19H21N7O2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC Nameethyl 2-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(N(CCC#N)CCC#N)c1N
InChIInChI=1S/C19H21N7O2/c1-2-28-19(27)14-7-3-4-8-15(14)25-17-16(22)18(24-13-23-17)26(11-5-9-20)12-6-10-21/h3-4,7-8,13H,2,5-6,11-12,22H2,1H3,(H,23,24,25)
InChIKeyKIODQMXXAOQPBH-UHFFFAOYSA-N
XLogP2.61
TPSA140.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[5-amino-6-[bis(2-cyanoethyl)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
methyl 2-[[5-amino-6-(diethylamino)pyrimidin-4-yl]amino]benzoate
CID 19136754
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
dimethyl 5-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547605
ethyl 2-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 19149867
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
3-[[5-amino-6-[(2-methylquinolin-5-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 19141561
2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 19141292
ethyl 2-[[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 22541770

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzoate (CID 19141549) is ethyl 2-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1ncnc(N(CCC#N)CCC#N)c1N.
What is the InChIKey of ethyl 2-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is KIODQMXXAOQPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2/c1-2-28-19(27)14-7-3-4-8-15(14)25-17-16(22)18(24-13-23-17)26(11-5-9-20)12-6-10-21/h3-4,7-8,13H,2,5-6,11-12,22H2,1H3,(H,23,24,25).
What are the key properties of ethyl 2-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzoate?
ethyl 2-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 379.42 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19141549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).