(4S)-2'-(3,3-dimethylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

C25H26N4O2 — CID 67242781

IUPAC(4S)-2'-(3,3-dimethylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCC(C)(C)CCc1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIInChI=1S/C25H26N4O2/c1-24(2,3)9-8-16-4-6-21-19(10-16)25(14-30-23(26)29-25)20-11-17(5-7-22(20)31-21)18-12-27-15-28-13-18/h4-7,10-13,15H,8-9,14H2,1-3H3,(H2,26,29)/t25-/m0/s1
InChIKeyMSMLICOHMGLKMX-VWLOTQADSA-N
MW414.51 g/mol
LogP4.82
Rot. Bonds3

About (4S)-2'-(3,3-dimethylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

(4S)-2'-(3,3-dimethylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (PubChem CID 67242781) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is (4S)-2'-(3,3-dimethylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.

Molecular Properties

Compound Name(4S)-2'-(3,3-dimethylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
PubChem CID67242781
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name(4S)-2'-(3,3-dimethylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCC(C)(C)CCc1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIInChI=1S/C25H26N4O2/c1-24(2,3)9-8-16-4-6-21-19(10-16)25(14-30-23(26)29-25)20-11-17(5-7-22(20)31-21)18-12-27-15-28-13-18/h4-7,10-13,15H,8-9,14H2,1-3H3,(H2,26,29)/t25-/m0/s1
InChIKeyMSMLICOHMGLKMX-VWLOTQADSA-N
XLogP4.82
TPSA82.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-2'-(3,3-dimethylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The IUPAC name of (4S)-2'-(3,3-dimethylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (CID 67242781) is (4S)-2'-(3,3-dimethylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.
What is the SMILES notation for (4S)-2'-(3,3-dimethylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The canonical SMILES for (4S)-2'-(3,3-dimethylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is CC(C)(C)CCc1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2.
What is the InChIKey of (4S)-2'-(3,3-dimethylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The InChIKey is MSMLICOHMGLKMX-VWLOTQADSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-24(2,3)9-8-16-4-6-21-19(10-16)25(14-30-23(26)29-25)20-11-17(5-7-22(20)31-21)18-12-27-15-28-13-18/h4-7,10-13,15H,8-9,14H2,1-3H3,(H2,26,29)/t25-/m0/s1.
What are the key properties of (4S)-2'-(3,3-dimethylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
(4S)-2'-(3,3-dimethylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine has a molecular weight of 414.51 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2'-(3,3-dimethylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is sourced from PubChem (CID 67242781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).