5-bromo-N-(4-fluoro-3-nitrophenyl)-4-morpholin-4-ylpyrimidin-2-amine;ethyl 5-[2-(4-fluoro-3-nitroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylate

C36H34BrF2N11O8 — CID 159800455

IUPAC5-bromo-N-(4-fluoro-3-nitrophenyl)-4-morpholin-4-ylpyrimidin-2-amine;ethyl 5-[2-(4-fluoro-3-nitroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c([N+](=O)[O-])c3)nc2N2CCOCC2)c1.O=[N+]([O-])c1cc(Nc2ncc(Br)c(N3CCOCC3)n2)ccc1F
InChIInChI=1S/C22H21FN6O5.C14H13BrFN5O3/c1-2-34-21(30)15-9-14(11-24-12-15)17-13-25-22(27-20(17)28-5-7-33-8-6-28)26-16-3-4-18(23)19(10-16)29(31)32;15-10-8-17-14(19-13(10)20-3-5-24-6-4-20)18-9-1-2-11(16)12(7-9)21(22)23/h3-4,9-13H,2,5-8H2,1H3,(H,25,26,27);1-2,7-8H,3-6H2,(H,17,18,19)
InChIKeyNJSJQEJVUHJXMN-UHFFFAOYSA-N
MW866.64 g/mol
LogP6.21
Rot. Bonds11

About 5-bromo-N-(4-fluoro-3-nitrophenyl)-4-morpholin-4-ylpyrimidin-2-amine;ethyl 5-[2-(4-fluoro-3-nitroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylate

5-bromo-N-(4-fluoro-3-nitrophenyl)-4-morpholin-4-ylpyrimidin-2-amine;ethyl 5-[2-(4-fluoro-3-nitroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 159800455) has the molecular formula C36H34BrF2N11O8 and a molecular weight of 866.64 g/mol. Its IUPAC name is 5-bromo-N-(4-fluoro-3-nitrophenyl)-4-morpholin-4-ylpyrimidin-2-amine;ethyl 5-[2-(4-fluoro-3-nitroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Name5-bromo-N-(4-fluoro-3-nitrophenyl)-4-morpholin-4-ylpyrimidin-2-amine;ethyl 5-[2-(4-fluoro-3-nitroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID159800455
Molecular FormulaC36H34BrF2N11O8
Molecular Weight866.64 g/mol
Exact Mass865.17
IUPAC Name5-bromo-N-(4-fluoro-3-nitrophenyl)-4-morpholin-4-ylpyrimidin-2-amine;ethyl 5-[2-(4-fluoro-3-nitroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c([N+](=O)[O-])c3)nc2N2CCOCC2)c1.O=[N+]([O-])c1cc(Nc2ncc(Br)c(N3CCOCC3)n2)ccc1F
InChIInChI=1S/C22H21FN6O5.C14H13BrFN5O3/c1-2-34-21(30)15-9-14(11-24-12-15)17-13-25-22(27-20(17)28-5-7-33-8-6-28)26-16-3-4-18(23)19(10-16)29(31)32;15-10-8-17-14(19-13(10)20-3-5-24-6-4-20)18-9-1-2-11(16)12(7-9)21(22)23/h3-4,9-13H,2,5-8H2,1H3,(H,25,26,27);1-2,7-8H,3-6H2,(H,17,18,19)
InChIKeyNJSJQEJVUHJXMN-UHFFFAOYSA-N
XLogP6.21
TPSA226.03 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.64
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylate
CID 59353235
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate
CID 45274098
5-[2-(3-bromo-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353416
ethyl 5-[4-(4-acetamidopiperidin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354205
5-(2-anilino-4-morpholin-4-ylpyrimidin-5-yl)pyridine-3-carboxylic acid;ethane
CID 91285437
[[5-[2-(3-chloro-4-fluoroanilino)-4-(4-methylsulfanylpiperazin-1-yl)pyrimidin-5-yl]-3-pyridinyl]-ethoxymethylidene]tungsten
CID 143967139
ethyl 5-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354687
ethyl 5-[4-[(1-acetylpiperidin-4-yl)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354143
ethyl 5-[2-(3,5-dimethylanilino)-4-[3-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-2-yl]pyrimidin-5-yl]pyridine-3-carboxylate
CID 70900785
ethyl 5-[2-(3-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354710
5-(2-aminopyrimidin-5-yl)-N-(3-chloro-4-fluorophenyl)-4-morpholin-4-ylpyrimidin-2-amine
CID 68647409
5-[2-(3-chloro-5-cyanoanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353749

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-fluoro-3-nitrophenyl)-4-morpholin-4-ylpyrimidin-2-amine;ethyl 5-[2-(4-fluoro-3-nitroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of 5-bromo-N-(4-fluoro-3-nitrophenyl)-4-morpholin-4-ylpyrimidin-2-amine;ethyl 5-[2-(4-fluoro-3-nitroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylate (CID 159800455) is 5-bromo-N-(4-fluoro-3-nitrophenyl)-4-morpholin-4-ylpyrimidin-2-amine;ethyl 5-[2-(4-fluoro-3-nitroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for 5-bromo-N-(4-fluoro-3-nitrophenyl)-4-morpholin-4-ylpyrimidin-2-amine;ethyl 5-[2-(4-fluoro-3-nitroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for 5-bromo-N-(4-fluoro-3-nitrophenyl)-4-morpholin-4-ylpyrimidin-2-amine;ethyl 5-[2-(4-fluoro-3-nitroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c([N+](=O)[O-])c3)nc2N2CCOCC2)c1.O=[N+]([O-])c1cc(Nc2ncc(Br)c(N3CCOCC3)n2)ccc1F.
What is the InChIKey of 5-bromo-N-(4-fluoro-3-nitrophenyl)-4-morpholin-4-ylpyrimidin-2-amine;ethyl 5-[2-(4-fluoro-3-nitroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is NJSJQEJVUHJXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O5.C14H13BrFN5O3/c1-2-34-21(30)15-9-14(11-24-12-15)17-13-25-22(27-20(17)28-5-7-33-8-6-28)26-16-3-4-18(23)19(10-16)29(31)32;15-10-8-17-14(19-13(10)20-3-5-24-6-4-20)18-9-1-2-11(16)12(7-9)21(22)23/h3-4,9-13H,2,5-8H2,1H3,(H,25,26,27);1-2,7-8H,3-6H2,(H,17,18,19).
What are the key properties of 5-bromo-N-(4-fluoro-3-nitrophenyl)-4-morpholin-4-ylpyrimidin-2-amine;ethyl 5-[2-(4-fluoro-3-nitroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylate?
5-bromo-N-(4-fluoro-3-nitrophenyl)-4-morpholin-4-ylpyrimidin-2-amine;ethyl 5-[2-(4-fluoro-3-nitroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 866.64 g/mol, XLogP of 6.21, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-fluoro-3-nitrophenyl)-4-morpholin-4-ylpyrimidin-2-amine;ethyl 5-[2-(4-fluoro-3-nitroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 159800455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).