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

C25H26N4O3 — CID 67243485

IUPAC2'-(3-methoxy-3-methylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCOC(C)(C)CCc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIInChI=1S/C25H26N4O3/c1-24(2,30-3)9-8-16-4-6-21-19(10-16)25(14-31-23(26)29-25)20-11-17(5-7-22(20)32-21)18-12-27-15-28-13-18/h4-7,10-13,15H,8-9,14H2,1-3H3,(H2,26,29)
InChIKeyZHCBAAUVZFQVCD-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.20
Rot. Bonds5

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

2'-(3-methoxy-3-methylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (PubChem CID 67243485) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2'-(3-methoxy-3-methylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.

Molecular Properties

Compound Name2'-(3-methoxy-3-methylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
PubChem CID67243485
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name2'-(3-methoxy-3-methylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCOC(C)(C)CCc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIInChI=1S/C25H26N4O3/c1-24(2,30-3)9-8-16-4-6-21-19(10-16)25(14-31-23(26)29-25)20-11-17(5-7-22(20)32-21)18-12-27-15-28-13-18/h4-7,10-13,15H,8-9,14H2,1-3H3,(H2,26,29)
InChIKeyZHCBAAUVZFQVCD-UHFFFAOYSA-N
XLogP4.20
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4S)-2'-(3,3-dimethylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67242781
(3R)-2'-(3-methoxy-3-methylbutyl)-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine
CID 141263262
(4R)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67248077
2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol
CID 58466141
2'-(3,3-dimethylbut-1-enyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67243376
(4R)-2'-pyridin-3-yl-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 59272337
1-[(4R)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-3,3-dimethylbutan-1-one
CID 90002247
4-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-2-methylbut-3-yn-2-ol
CID 59272380
3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 67246969
butane;2'-prop-1-ynyl-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 143958079
1-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2-methylpropan-2-ol;(4S)-2'-(2-fluoro-2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine
CID 162008967
(4S)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 58466160

Frequently Asked Questions

What is the IUPAC name of 2'-(3-methoxy-3-methylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The IUPAC name of 2'-(3-methoxy-3-methylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (CID 67243485) is 2'-(3-methoxy-3-methylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.
What is the SMILES notation for 2'-(3-methoxy-3-methylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The canonical SMILES for 2'-(3-methoxy-3-methylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is COC(C)(C)CCc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2.
What is the InChIKey of 2'-(3-methoxy-3-methylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The InChIKey is ZHCBAAUVZFQVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-24(2,30-3)9-8-16-4-6-21-19(10-16)25(14-31-23(26)29-25)20-11-17(5-7-22(20)32-21)18-12-27-15-28-13-18/h4-7,10-13,15H,8-9,14H2,1-3H3,(H2,26,29).
What are the key properties of 2'-(3-methoxy-3-methylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
2'-(3-methoxy-3-methylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine has a molecular weight of 430.51 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(3-methoxy-3-methylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is sourced from PubChem (CID 67243485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).