(2S,6R)-4-(6-bromo-2-cyclopropylpyrimidin-4-yl)-2,6-dimethylmorpholine

C13H18BrN3O — CID 104959782

IUPAC(2S,6R)-4-(6-bromo-2-cyclopropylpyrimidin-4-yl)-2,6-dimethylmorpholine
SMILESC[C@@H]1CN(c2cc(Br)nc(C3CC3)n2)C[C@H](C)O1
InChIInChI=1S/C13H18BrN3O/c1-8-6-17(7-9(2)18-8)12-5-11(14)15-13(16-12)10-3-4-10/h5,8-10H,3-4,6-7H2,1-2H3/t8-,9+
InChIKeyFCWKYKMVDKPDEM-DTORHVGOSA-N
MW312.21 g/mol
LogP2.73
Rot. Bonds2

About (2S,6R)-4-(6-bromo-2-cyclopropylpyrimidin-4-yl)-2,6-dimethylmorpholine

(2S,6R)-4-(6-bromo-2-cyclopropylpyrimidin-4-yl)-2,6-dimethylmorpholine (PubChem CID 104959782) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is (2S,6R)-4-(6-bromo-2-cyclopropylpyrimidin-4-yl)-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2S,6R)-4-(6-bromo-2-cyclopropylpyrimidin-4-yl)-2,6-dimethylmorpholine
PubChem CID104959782
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name(2S,6R)-4-(6-bromo-2-cyclopropylpyrimidin-4-yl)-2,6-dimethylmorpholine
SMILESC[C@@H]1CN(c2cc(Br)nc(C3CC3)n2)C[C@H](C)O1
InChIInChI=1S/C13H18BrN3O/c1-8-6-17(7-9(2)18-8)12-5-11(14)15-13(16-12)10-3-4-10/h5,8-10H,3-4,6-7H2,1-2H3/t8-,9+
InChIKeyFCWKYKMVDKPDEM-DTORHVGOSA-N
XLogP2.73
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-(6-bromo-2-cyclopropylpyrimidin-4-yl)-2,6-dimethylmorpholine?
The IUPAC name of (2S,6R)-4-(6-bromo-2-cyclopropylpyrimidin-4-yl)-2,6-dimethylmorpholine (CID 104959782) is (2S,6R)-4-(6-bromo-2-cyclopropylpyrimidin-4-yl)-2,6-dimethylmorpholine.
What is the SMILES notation for (2S,6R)-4-(6-bromo-2-cyclopropylpyrimidin-4-yl)-2,6-dimethylmorpholine?
The canonical SMILES for (2S,6R)-4-(6-bromo-2-cyclopropylpyrimidin-4-yl)-2,6-dimethylmorpholine is C[C@@H]1CN(c2cc(Br)nc(C3CC3)n2)C[C@H](C)O1.
What is the InChIKey of (2S,6R)-4-(6-bromo-2-cyclopropylpyrimidin-4-yl)-2,6-dimethylmorpholine?
The InChIKey is FCWKYKMVDKPDEM-DTORHVGOSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-8-6-17(7-9(2)18-8)12-5-11(14)15-13(16-12)10-3-4-10/h5,8-10H,3-4,6-7H2,1-2H3/t8-,9+.
What are the key properties of (2S,6R)-4-(6-bromo-2-cyclopropylpyrimidin-4-yl)-2,6-dimethylmorpholine?
(2S,6R)-4-(6-bromo-2-cyclopropylpyrimidin-4-yl)-2,6-dimethylmorpholine has a molecular weight of 312.21 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-(6-bromo-2-cyclopropylpyrimidin-4-yl)-2,6-dimethylmorpholine is sourced from PubChem (CID 104959782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).