(4S)-7-[2-(2-methylmorpholin-4-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole

C25H25N5O2 — CID 122622459

IUPAC(4S)-7-[2-(2-methylmorpholin-4-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole
SMILESCC1CN(c2ncc(-c3ccc4nc5n(c4c3)[C@@H](c3ccccc3)COC5)cn2)CCO1
InChIInChI=1S/C25H25N5O2/c1-17-14-29(9-10-32-17)25-26-12-20(13-27-25)19-7-8-21-22(11-19)30-23(15-31-16-24(30)28-21)18-5-3-2-4-6-18/h2-8,11-13,17,23H,9-10,14-16H2,1H3/t17?,23-/m1/s1
InChIKeyZSNRQBHFUXYUFJ-IRCUZVAFSA-N
MW427.51 g/mol
LogP3.84
Rot. Bonds3

About (4S)-7-[2-(2-methylmorpholin-4-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole

(4S)-7-[2-(2-methylmorpholin-4-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole (PubChem CID 122622459) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is (4S)-7-[2-(2-methylmorpholin-4-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole.

Molecular Properties

Compound Name(4S)-7-[2-(2-methylmorpholin-4-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole
PubChem CID122622459
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name(4S)-7-[2-(2-methylmorpholin-4-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole
SMILESCC1CN(c2ncc(-c3ccc4nc5n(c4c3)[C@@H](c3ccccc3)COC5)cn2)CCO1
InChIInChI=1S/C25H25N5O2/c1-17-14-29(9-10-32-17)25-26-12-20(13-27-25)19-7-8-21-22(11-19)30-23(15-31-16-24(30)28-21)18-5-3-2-4-6-18/h2-8,11-13,17,23H,9-10,14-16H2,1H3/t17?,23-/m1/s1
InChIKeyZSNRQBHFUXYUFJ-IRCUZVAFSA-N
XLogP3.84
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-7-[2-(2-methylmorpholin-4-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole?
The IUPAC name of (4S)-7-[2-(2-methylmorpholin-4-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole (CID 122622459) is (4S)-7-[2-(2-methylmorpholin-4-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole.
What is the SMILES notation for (4S)-7-[2-(2-methylmorpholin-4-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole?
The canonical SMILES for (4S)-7-[2-(2-methylmorpholin-4-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole is CC1CN(c2ncc(-c3ccc4nc5n(c4c3)[C@@H](c3ccccc3)COC5)cn2)CCO1.
What is the InChIKey of (4S)-7-[2-(2-methylmorpholin-4-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole?
The InChIKey is ZSNRQBHFUXYUFJ-IRCUZVAFSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-17-14-29(9-10-32-17)25-26-12-20(13-27-25)19-7-8-21-22(11-19)30-23(15-31-16-24(30)28-21)18-5-3-2-4-6-18/h2-8,11-13,17,23H,9-10,14-16H2,1H3/t17?,23-/m1/s1.
What are the key properties of (4S)-7-[2-(2-methylmorpholin-4-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole?
(4S)-7-[2-(2-methylmorpholin-4-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole has a molecular weight of 427.51 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-[2-(2-methylmorpholin-4-yl)pyrimidin-5-yl]-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole is sourced from PubChem (CID 122622459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).