ethyl 2-[[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]amino]benzoate

C19H17N7O2 — CID 19154268

IUPACethyl 2-[[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(-n2nnc3ccccc32)c1N
InChIInChI=1S/C19H17N7O2/c1-2-28-19(27)12-7-3-4-8-13(12)23-17-16(20)18(22-11-21-17)26-15-10-6-5-9-14(15)24-25-26/h3-11H,2,20H2,1H3,(H,21,22,23)
InChIKeyVSECMZSIFQYQFL-UHFFFAOYSA-N
MW375.39 g/mol
LogP2.71
Rot. Bonds5

About ethyl 2-[[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]amino]benzoate

ethyl 2-[[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]amino]benzoate (PubChem CID 19154268) has the molecular formula C19H17N7O2 and a molecular weight of 375.39 g/mol. Its IUPAC name is ethyl 2-[[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]amino]benzoate
PubChem CID19154268
Molecular FormulaC19H17N7O2
Molecular Weight375.39 g/mol
Exact Mass375.14
IUPAC Nameethyl 2-[[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(-n2nnc3ccccc32)c1N
InChIInChI=1S/C19H17N7O2/c1-2-28-19(27)12-7-3-4-8-13(12)23-17-16(20)18(22-11-21-17)26-15-10-6-5-9-14(15)24-25-26/h3-11H,2,20H2,1H3,(H,21,22,23)
InChIKeyVSECMZSIFQYQFL-UHFFFAOYSA-N
XLogP2.71
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-(benzotriazol-1-yl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5-diamine
CID 19154249
ethyl 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 19147874
6-(benzotriazol-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine
CID 19148004
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-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19140401
N'-[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]-2-methylbenzohydrazide
CID 19150956
ethyl 1-[5-amino-6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142183
methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19146316
ethyl 2-[[5-amino-6-(2,2-diphenylhydrazinyl)pyrimidin-4-yl]amino]benzoate
CID 19146679
6-(benzotriazol-1-yl)-4-N-(3-methyl-2-pyridinyl)pyrimidine-4,5-diamine
CID 19144715
6-(benzotriazol-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine
CID 19153404

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]amino]benzoate (CID 19154268) is ethyl 2-[[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1ncnc(-n2nnc3ccccc32)c1N.
What is the InChIKey of ethyl 2-[[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is VSECMZSIFQYQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O2/c1-2-28-19(27)12-7-3-4-8-13(12)23-17-16(20)18(22-11-21-17)26-15-10-6-5-9-14(15)24-25-26/h3-11H,2,20H2,1H3,(H,21,22,23).
What are the key properties of ethyl 2-[[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]amino]benzoate?
ethyl 2-[[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 375.39 g/mol, XLogP of 2.71, 5 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-(benzotriazol-1-yl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19154268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).