(2S)-4-(5-bromo-2-pyridinyl)-2-methylmorpholine;2,5-dibromopyridine;(2S)-2-methylmorpholine

C20H27Br3N4O2 — CID 157142489

IUPAC(2S)-4-(5-bromo-2-pyridinyl)-2-methylmorpholine;2,5-dibromopyridine;(2S)-2-methylmorpholine
SMILESBrc1ccc(Br)nc1.C[C@H]1CN(c2ccc(Br)cn2)CCO1.C[C@H]1CNCCO1
InChIInChI=1S/C10H13BrN2O.C5H3Br2N.C5H11NO/c1-8-7-13(4-5-14-8)10-3-2-9(11)6-12-10;6-4-1-2-5(7)8-3-4;1-5-4-6-2-3-7-5/h2-3,6,8H,4-5,7H2,1H3;1-3H;5-6H,2-4H2,1H3/t8-;;5-/m0.0/s1
InChIKeyAKIOHFBRDNZPOL-YGRREGRCSA-N
MW595.17 g/mol
LogP4.67
Rot. Bonds1

About (2S)-4-(5-bromo-2-pyridinyl)-2-methylmorpholine;2,5-dibromopyridine;(2S)-2-methylmorpholine

(2S)-4-(5-bromo-2-pyridinyl)-2-methylmorpholine;2,5-dibromopyridine;(2S)-2-methylmorpholine (PubChem CID 157142489) has the molecular formula C20H27Br3N4O2 and a molecular weight of 595.17 g/mol. Its IUPAC name is (2S)-4-(5-bromo-2-pyridinyl)-2-methylmorpholine;2,5-dibromopyridine;(2S)-2-methylmorpholine.

Molecular Properties

Compound Name(2S)-4-(5-bromo-2-pyridinyl)-2-methylmorpholine;2,5-dibromopyridine;(2S)-2-methylmorpholine
PubChem CID157142489
Molecular FormulaC20H27Br3N4O2
Molecular Weight595.17 g/mol
Exact Mass591.97
IUPAC Name(2S)-4-(5-bromo-2-pyridinyl)-2-methylmorpholine;2,5-dibromopyridine;(2S)-2-methylmorpholine
SMILESBrc1ccc(Br)nc1.C[C@H]1CN(c2ccc(Br)cn2)CCO1.C[C@H]1CNCCO1
InChIInChI=1S/C10H13BrN2O.C5H3Br2N.C5H11NO/c1-8-7-13(4-5-14-8)10-3-2-9(11)6-12-10;6-4-1-2-5(7)8-3-4;1-5-4-6-2-3-7-5/h2-3,6,8H,4-5,7H2,1H3;1-3H;5-6H,2-4H2,1H3/t8-;;5-/m0.0/s1
InChIKeyAKIOHFBRDNZPOL-YGRREGRCSA-N
XLogP4.67
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.17
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(5-bromo-2-pyridinyl)-2-methylmorpholine;2,5-dibromopyridine;(2S)-2-methylmorpholine?
The IUPAC name of (2S)-4-(5-bromo-2-pyridinyl)-2-methylmorpholine;2,5-dibromopyridine;(2S)-2-methylmorpholine (CID 157142489) is (2S)-4-(5-bromo-2-pyridinyl)-2-methylmorpholine;2,5-dibromopyridine;(2S)-2-methylmorpholine.
What is the SMILES notation for (2S)-4-(5-bromo-2-pyridinyl)-2-methylmorpholine;2,5-dibromopyridine;(2S)-2-methylmorpholine?
The canonical SMILES for (2S)-4-(5-bromo-2-pyridinyl)-2-methylmorpholine;2,5-dibromopyridine;(2S)-2-methylmorpholine is Brc1ccc(Br)nc1.C[C@H]1CN(c2ccc(Br)cn2)CCO1.C[C@H]1CNCCO1.
What is the InChIKey of (2S)-4-(5-bromo-2-pyridinyl)-2-methylmorpholine;2,5-dibromopyridine;(2S)-2-methylmorpholine?
The InChIKey is AKIOHFBRDNZPOL-YGRREGRCSA-N. The full InChI is InChI=1S/C10H13BrN2O.C5H3Br2N.C5H11NO/c1-8-7-13(4-5-14-8)10-3-2-9(11)6-12-10;6-4-1-2-5(7)8-3-4;1-5-4-6-2-3-7-5/h2-3,6,8H,4-5,7H2,1H3;1-3H;5-6H,2-4H2,1H3/t8-;;5-/m0.0/s1.
What are the key properties of (2S)-4-(5-bromo-2-pyridinyl)-2-methylmorpholine;2,5-dibromopyridine;(2S)-2-methylmorpholine?
(2S)-4-(5-bromo-2-pyridinyl)-2-methylmorpholine;2,5-dibromopyridine;(2S)-2-methylmorpholine has a molecular weight of 595.17 g/mol, XLogP of 4.67, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(5-bromo-2-pyridinyl)-2-methylmorpholine;2,5-dibromopyridine;(2S)-2-methylmorpholine is sourced from PubChem (CID 157142489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).