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

C20H20ClN5O2 — CID 22547238

IUPACethyl 4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc(Nc3cc(Cl)ccc3C)c2N)cc1
InChIInChI=1S/C20H20ClN5O2/c1-3-28-20(27)13-5-8-15(9-6-13)25-18-17(22)19(24-11-23-18)26-16-10-14(21)7-4-12(16)2/h4-11H,3,22H2,1-2H3,(H2,23,24,25,26)
InChIKeyYAKFIASXWJQDBK-UHFFFAOYSA-N
MW397.87 g/mol
LogP4.68
Rot. Bonds6

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

ethyl 4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 22547238) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is ethyl 4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID22547238
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Nameethyl 4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc(Nc3cc(Cl)ccc3C)c2N)cc1
InChIInChI=1S/C20H20ClN5O2/c1-3-28-20(27)13-5-8-15(9-6-13)25-18-17(22)19(24-11-23-18)26-16-10-14(21)7-4-12(16)2/h4-11H,3,22H2,1-2H3,(H2,23,24,25,26)
InChIKeyYAKFIASXWJQDBK-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 4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23485905
ethyl 4-[[5-amino-6-[2-(2,4-dichlorobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 19146373
4-N-(5-chloro-2-methylphenyl)-6-N-(4-methoxyphenyl)pyrimidine-4,5,6-triamine
CID 22547262
2-methylpropyl 4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 22546040
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
ethyl 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]benzoate
CID 19146384
ethyl 4-(2-amino-5-chloroanilino)benzoate
CID 69243688
1-[4-[[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22546451
4-N-(5-chloro-2-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22547329
ethyl 4-[[5-amino-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 22545595
ethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22546738
ethyl 2-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 19149867

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate (CID 22547238) is ethyl 4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ncnc(Nc3cc(Cl)ccc3C)c2N)cc1.
What is the InChIKey of ethyl 4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is YAKFIASXWJQDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c1-3-28-20(27)13-5-8-15(9-6-13)25-18-17(22)19(24-11-23-18)26-16-10-14(21)7-4-12(16)2/h4-11H,3,22H2,1-2H3,(H2,23,24,25,26).
What are the key properties of ethyl 4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[5-amino-6-(5-chloro-2-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 4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22547238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).