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

C15H11Cl2N3O2Se — CID 142737007

IUPACethyl 5-[(2,6-dichloropyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Nc3cc(Cl)nc(Cl)n3)ccc2[se]1
InChIInChI=1S/C15H11Cl2N3O2Se/c1-2-22-14(21)11-6-8-5-9(3-4-10(8)23-11)18-13-7-12(16)19-15(17)20-13/h3-7H,2H2,1H3,(H,18,19,20)
InChIKeyLFKDVUFHEJEYEO-UHFFFAOYSA-N
MW415.14 g/mol
LogP3.91
Rot. Bonds4

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

ethyl 5-[(2,6-dichloropyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylate (PubChem CID 142737007) has the molecular formula C15H11Cl2N3O2Se and a molecular weight of 415.14 g/mol. Its IUPAC name is ethyl 5-[(2,6-dichloropyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,6-dichloropyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylate
PubChem CID142737007
Molecular FormulaC15H11Cl2N3O2Se
Molecular Weight415.14 g/mol
Exact Mass414.94
IUPAC Nameethyl 5-[(2,6-dichloropyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Nc3cc(Cl)nc(Cl)n3)ccc2[se]1
InChIInChI=1S/C15H11Cl2N3O2Se/c1-2-22-14(21)11-6-8-5-9(3-4-10(8)23-11)18-13-7-12(16)19-15(17)20-13/h3-7H,2H2,1H3,(H,18,19,20)
InChIKeyLFKDVUFHEJEYEO-UHFFFAOYSA-N
XLogP3.91
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.14
LogP ≤ 53.91
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-[(6-chloropyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylate
CID 142736982
ethyl 5-(butanoylamino)-1-benzoselenophene-2-carboxylate
CID 89477917
N-[4-[(2,6-dichloropyrimidin-4-yl)amino]phenyl]acetamide
CID 10613916
2,6-dichloro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 58626080
ethyl 2-[(6-chloro-2-methylpyrimidin-4-yl)amino]pyridine-4-carboxylate
CID 108773601
2,6-dichloro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;2,4,6-trichloropyrimidine;4-(trifluoromethoxy)aniline
CID 159576870
ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3,4-oxadiazole-2-carboxylate
CID 154720037
ethyl 2-chloro-6-methylpyrimidine-4-carboxylate
CID 2736385
2,6-dichloro-N-(3,5-dichlorophenyl)pyrimidin-4-amine
CID 10380610
ethyl 4-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112877726
ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1-methylpyrazole-4-carboxylate
CID 108775899
2-chloro-5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66333309

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,6-dichloropyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylate?
The IUPAC name of ethyl 5-[(2,6-dichloropyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylate (CID 142737007) is ethyl 5-[(2,6-dichloropyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(2,6-dichloropyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(2,6-dichloropyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylate is CCOC(=O)c1cc2cc(Nc3cc(Cl)nc(Cl)n3)ccc2[se]1.
What is the InChIKey of ethyl 5-[(2,6-dichloropyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylate?
The InChIKey is LFKDVUFHEJEYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O2Se/c1-2-22-14(21)11-6-8-5-9(3-4-10(8)23-11)18-13-7-12(16)19-15(17)20-13/h3-7H,2H2,1H3,(H,18,19,20).
What are the key properties of ethyl 5-[(2,6-dichloropyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylate?
ethyl 5-[(2,6-dichloropyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylate has a molecular weight of 415.14 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,6-dichloropyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylate is sourced from PubChem (CID 142737007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).