2-[6-bromo-2-(3-nitrophenyl)pyrimidin-4-yl]morpholine

C14H13BrN4O3 — CID 174524972

IUPAC2-[6-bromo-2-(3-nitrophenyl)pyrimidin-4-yl]morpholine
SMILESO=[N+]([O-])c1cccc(-c2nc(Br)cc(C3CNCCO3)n2)c1
InChIInChI=1S/C14H13BrN4O3/c15-13-7-11(12-8-16-4-5-22-12)17-14(18-13)9-2-1-3-10(6-9)19(20)21/h1-3,6-7,12,16H,4-5,8H2
InChIKeyGCACBOPXWJWJEG-UHFFFAOYSA-N
MW365.19 g/mol
LogP2.48
Rot. Bonds3

About 2-[6-bromo-2-(3-nitrophenyl)pyrimidin-4-yl]morpholine

2-[6-bromo-2-(3-nitrophenyl)pyrimidin-4-yl]morpholine (PubChem CID 174524972) has the molecular formula C14H13BrN4O3 and a molecular weight of 365.19 g/mol. Its IUPAC name is 2-[6-bromo-2-(3-nitrophenyl)pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name2-[6-bromo-2-(3-nitrophenyl)pyrimidin-4-yl]morpholine
PubChem CID174524972
Molecular FormulaC14H13BrN4O3
Molecular Weight365.19 g/mol
Exact Mass364.02
IUPAC Name2-[6-bromo-2-(3-nitrophenyl)pyrimidin-4-yl]morpholine
SMILESO=[N+]([O-])c1cccc(-c2nc(Br)cc(C3CNCCO3)n2)c1
InChIInChI=1S/C14H13BrN4O3/c15-13-7-11(12-8-16-4-5-22-12)17-14(18-13)9-2-1-3-10(6-9)19(20)21/h1-3,6-7,12,16H,4-5,8H2
InChIKeyGCACBOPXWJWJEG-UHFFFAOYSA-N
XLogP2.48
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.19
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[2-chloro-6-(3-nitrophenyl)pyrimidin-4-yl]morpholine
CID 174523685
[3-(4-chloro-6-morpholin-2-ylpyrimidin-2-yl)phenyl]methanol
CID 174523651
[3-[4-(4-aminophenyl)-6-morpholin-2-ylpyrimidin-2-yl]phenyl]methanol
CID 174537284
3-(3-nitrophenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazole
CID 99964177
2-[5-(4-nitrophenyl)-1H-pyrrol-3-yl]morpholine
CID 175283912
N-[3-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-2-ylpyrimidin-4-yl]phenyl]piperidine-4-carboxamide
CID 174523676
N-[4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-2-ylpyrimidin-4-yl]phenyl]-2-(methylamino)acetamide
CID 175250592
3-[6-[(2R)-morpholin-2-yl]-2-pyridinyl]benzamide
CID 124977411
1-(azetidin-3-yl)-3-(3-nitrophenyl)-1,2,4-triazole
CID 113384284
2-pyridin-2-ylmorpholine
CID 19353403
3-morpholin-2-yl-2-nitrobenzoic acid
CID 174973424
2-[3-(3-methoxyphenyl)phenyl]morpholine
CID 82092915

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-2-(3-nitrophenyl)pyrimidin-4-yl]morpholine?
The IUPAC name of 2-[6-bromo-2-(3-nitrophenyl)pyrimidin-4-yl]morpholine (CID 174524972) is 2-[6-bromo-2-(3-nitrophenyl)pyrimidin-4-yl]morpholine.
What is the SMILES notation for 2-[6-bromo-2-(3-nitrophenyl)pyrimidin-4-yl]morpholine?
The canonical SMILES for 2-[6-bromo-2-(3-nitrophenyl)pyrimidin-4-yl]morpholine is O=[N+]([O-])c1cccc(-c2nc(Br)cc(C3CNCCO3)n2)c1.
What is the InChIKey of 2-[6-bromo-2-(3-nitrophenyl)pyrimidin-4-yl]morpholine?
The InChIKey is GCACBOPXWJWJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O3/c15-13-7-11(12-8-16-4-5-22-12)17-14(18-13)9-2-1-3-10(6-9)19(20)21/h1-3,6-7,12,16H,4-5,8H2.
What are the key properties of 2-[6-bromo-2-(3-nitrophenyl)pyrimidin-4-yl]morpholine?
2-[6-bromo-2-(3-nitrophenyl)pyrimidin-4-yl]morpholine has a molecular weight of 365.19 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-2-(3-nitrophenyl)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 174524972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).