5-[(6-morpholin-4-ylpyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylic acid

C17H16N4O3Se — CID 142736991

IUPAC5-[(6-morpholin-4-ylpyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(Nc3cc(N4CCOCC4)ncn3)ccc2[se]1
InChIInChI=1S/C17H16N4O3Se/c22-17(23)14-8-11-7-12(1-2-13(11)25-14)20-15-9-16(19-10-18-15)21-3-5-24-6-4-21/h1-2,7-10H,3-6H2,(H,22,23)(H,18,19,20)
InChIKeyFCUUAEKKFXLYNH-UHFFFAOYSA-N
MW403.30 g/mol
LogP1.97
Rot. Bonds4

About 5-[(6-morpholin-4-ylpyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylic acid

5-[(6-morpholin-4-ylpyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylic acid (PubChem CID 142736991) has the molecular formula C17H16N4O3Se and a molecular weight of 403.30 g/mol. Its IUPAC name is 5-[(6-morpholin-4-ylpyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(6-morpholin-4-ylpyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylic acid
PubChem CID142736991
Molecular FormulaC17H16N4O3Se
Molecular Weight403.30 g/mol
Exact Mass404.04
IUPAC Name5-[(6-morpholin-4-ylpyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(Nc3cc(N4CCOCC4)ncn3)ccc2[se]1
InChIInChI=1S/C17H16N4O3Se/c22-17(23)14-8-11-7-12(1-2-13(11)25-14)20-15-9-16(19-10-18-15)21-3-5-24-6-4-21/h1-2,7-10H,3-6H2,(H,22,23)(H,18,19,20)
InChIKeyFCUUAEKKFXLYNH-UHFFFAOYSA-N
XLogP1.97
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzoic acid
CID 113192860
methyl 4-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
CID 112857139
N-(3,5-dichlorophenyl)-6-morpholin-4-ylpyrimidin-4-amine
CID 112857173
4-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113192856
2-(4-methoxyphenyl)-N-(6-morpholin-4-ylpyrimidin-4-yl)acetamide
CID 90544086
1-(6-morpholin-4-ylpyrimidin-4-yl)-3-(3,4,5-trimethoxyphenyl)urea
CID 90544408
1-(3-fluoro-4-methylphenyl)-3-(6-morpholin-4-ylpyrimidin-4-yl)urea
CID 90544390
6-morpholin-4-yl-N-pyridin-3-ylpyrimidin-4-amine
CID 122282498
6-morpholin-4-yl-N-(2,4,6-trimethylphenyl)pyrimidin-4-amine
CID 112857101
5-[[6-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]pyrimidin-4-yl]amino]-1-benzoselenophene-2-carboxylic acid
CID 142736984
1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858519
N-(4-methyl-2-pyridinyl)-6-morpholin-4-ylpyrimidin-4-amine
CID 122282546

Frequently Asked Questions

What is the IUPAC name of 5-[(6-morpholin-4-ylpyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylic acid?
The IUPAC name of 5-[(6-morpholin-4-ylpyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylic acid (CID 142736991) is 5-[(6-morpholin-4-ylpyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylic acid.
What is the SMILES notation for 5-[(6-morpholin-4-ylpyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylic acid?
The canonical SMILES for 5-[(6-morpholin-4-ylpyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylic acid is O=C(O)c1cc2cc(Nc3cc(N4CCOCC4)ncn3)ccc2[se]1.
What is the InChIKey of 5-[(6-morpholin-4-ylpyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylic acid?
The InChIKey is FCUUAEKKFXLYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3Se/c22-17(23)14-8-11-7-12(1-2-13(11)25-14)20-15-9-16(19-10-18-15)21-3-5-24-6-4-21/h1-2,7-10H,3-6H2,(H,22,23)(H,18,19,20).
What are the key properties of 5-[(6-morpholin-4-ylpyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylic acid?
5-[(6-morpholin-4-ylpyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylic acid has a molecular weight of 403.30 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-morpholin-4-ylpyrimidin-4-yl)amino]-1-benzoselenophene-2-carboxylic acid is sourced from PubChem (CID 142736991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).