ethyl 5-[(6-chloropyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylate

C15H12ClN3O2Se — CID 142736982

IUPACethyl 5-[(6-chloropyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Nc3cc(Cl)ncn3)ccc2[se]1
InChIInChI=1S/C15H12ClN3O2Se/c1-2-21-15(20)12-6-9-5-10(3-4-11(9)22-12)19-14-7-13(16)17-8-18-14/h3-8H,2H2,1H3,(H,17,18,19)
InChIKeyMXDUIGMJLIYHAU-UHFFFAOYSA-N
MW380.69 g/mol
LogP3.26
Rot. Bonds4

About ethyl 5-[(6-chloropyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylate

ethyl 5-[(6-chloropyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylate (PubChem CID 142736982) has the molecular formula C15H12ClN3O2Se and a molecular weight of 380.69 g/mol. Its IUPAC name is ethyl 5-[(6-chloropyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(6-chloropyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylate
PubChem CID142736982
Molecular FormulaC15H12ClN3O2Se
Molecular Weight380.69 g/mol
Exact Mass380.98
IUPAC Nameethyl 5-[(6-chloropyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Nc3cc(Cl)ncn3)ccc2[se]1
InChIInChI=1S/C15H12ClN3O2Se/c1-2-21-15(20)12-6-9-5-10(3-4-11(9)22-12)19-14-7-13(16)17-8-18-14/h3-8H,2H2,1H3,(H,17,18,19)
InChIKeyMXDUIGMJLIYHAU-UHFFFAOYSA-N
XLogP3.26
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.69
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[(2,6-dichloropyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylate
CID 142737007
ethyl 5-(butanoylamino)-1-benzoselenophene-2-carboxylate
CID 89477917
ethyl 4-[[6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865962
ethyl 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoate
CID 122281743
5-[(6-morpholin-4-ylpyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylic acid
CID 142736991
ethyl 4-[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112866544
ethyl 2-[(6-chloro-2-methylpyrimidin-4-yl)amino]pyridine-4-carboxylate
CID 108773601
N-(4-bromo-3-methylphenyl)-6-chloropyrimidin-4-amine
CID 61277543
4-[(6-chloropyrimidin-4-yl)amino]phenol
CID 18009128
5-[[6-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]pyrimidin-4-yl]amino]-1-benzoselenophene-2-carboxylic acid
CID 142736984
ethyl 4-[[6-(2-hydroxyethylamino)pyrimidin-4-yl]amino]benzoate
CID 53259305
ethyl 4-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112867089

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(6-chloropyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylate?
The IUPAC name of ethyl 5-[(6-chloropyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylate (CID 142736982) is ethyl 5-[(6-chloropyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(6-chloropyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(6-chloropyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylate is CCOC(=O)c1cc2cc(Nc3cc(Cl)ncn3)ccc2[se]1.
What is the InChIKey of ethyl 5-[(6-chloropyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylate?
The InChIKey is MXDUIGMJLIYHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2Se/c1-2-21-15(20)12-6-9-5-10(3-4-11(9)22-12)19-14-7-13(16)17-8-18-14/h3-8H,2H2,1H3,(H,17,18,19).
What are the key properties of ethyl 5-[(6-chloropyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylate?
ethyl 5-[(6-chloropyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylate has a molecular weight of 380.69 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(6-chloropyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylate is sourced from PubChem (CID 142736982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).