ethyl 2-[[2-(5-bromo-3-pyridinyl)pyrimidin-4-yl]amino]benzoate

C18H15BrN4O2 — CID 90353134

IUPACethyl 2-[[2-(5-bromo-3-pyridinyl)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ccnc(-c2cncc(Br)c2)n1
InChIInChI=1S/C18H15BrN4O2/c1-2-25-18(24)14-5-3-4-6-15(14)22-16-7-8-21-17(23-16)12-9-13(19)11-20-10-12/h3-11H,2H2,1H3,(H,21,22,23)
InChIKeyOEZDOLAQKYFQFF-UHFFFAOYSA-N
MW399.25 g/mol
LogP4.22
Rot. Bonds5

About ethyl 2-[[2-(5-bromo-3-pyridinyl)pyrimidin-4-yl]amino]benzoate

ethyl 2-[[2-(5-bromo-3-pyridinyl)pyrimidin-4-yl]amino]benzoate (PubChem CID 90353134) has the molecular formula C18H15BrN4O2 and a molecular weight of 399.25 g/mol. Its IUPAC name is ethyl 2-[[2-(5-bromo-3-pyridinyl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(5-bromo-3-pyridinyl)pyrimidin-4-yl]amino]benzoate
PubChem CID90353134
Molecular FormulaC18H15BrN4O2
Molecular Weight399.25 g/mol
Exact Mass398.04
IUPAC Nameethyl 2-[[2-(5-bromo-3-pyridinyl)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ccnc(-c2cncc(Br)c2)n1
InChIInChI=1S/C18H15BrN4O2/c1-2-25-18(24)14-5-3-4-6-15(14)22-16-7-8-21-17(23-16)12-9-13(19)11-20-10-12/h3-11H,2H2,1H3,(H,21,22,23)
InChIKeyOEZDOLAQKYFQFF-UHFFFAOYSA-N
XLogP4.22
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(5-bromo-3-pyridinyl)-4-chloropyrimidine-5-carboxylate
CID 114213781
ethyl 2-[[2-(3,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902600
ethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate
CID 102973426
ethyl 2-[[2-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate
CID 112882454
ethyl 2-[[4-(4-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112904014
ethyl 4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate
CID 90353161
ethyl 2-[[4-(quinolin-8-ylamino)pyrimidin-2-yl]amino]benzoate
CID 112906500
ethyl 2-[[2-(quinolin-8-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112906513
methyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866797
ethyl 2-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112891869
ethyl 2-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903532
ethyl 2-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112906291

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(5-bromo-3-pyridinyl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(5-bromo-3-pyridinyl)pyrimidin-4-yl]amino]benzoate (CID 90353134) is ethyl 2-[[2-(5-bromo-3-pyridinyl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(5-bromo-3-pyridinyl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(5-bromo-3-pyridinyl)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1ccnc(-c2cncc(Br)c2)n1.
What is the InChIKey of ethyl 2-[[2-(5-bromo-3-pyridinyl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is OEZDOLAQKYFQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O2/c1-2-25-18(24)14-5-3-4-6-15(14)22-16-7-8-21-17(23-16)12-9-13(19)11-20-10-12/h3-11H,2H2,1H3,(H,21,22,23).
What are the key properties of ethyl 2-[[2-(5-bromo-3-pyridinyl)pyrimidin-4-yl]amino]benzoate?
ethyl 2-[[2-(5-bromo-3-pyridinyl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 399.25 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(5-bromo-3-pyridinyl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 90353134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).