butane;2'-prop-1-ynyl-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

C26H26N4O2 — CID 143958079

IUPACbutane;2'-prop-1-ynyl-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCC#Cc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2.CCCC
InChIInChI=1S/C22H16N4O2.C4H10/c1-2-3-14-4-6-19-17(8-14)22(12-27-21(23)26-22)18-9-15(5-7-20(18)28-19)16-10-24-13-25-11-16;1-3-4-2/h4-11,13H,12H2,1H3,(H2,23,26);3-4H2,1-2H3
InChIKeySVKFITDUXBYNJY-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.02
Rot. Bonds2

About butane;2'-prop-1-ynyl-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

butane;2'-prop-1-ynyl-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (PubChem CID 143958079) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is butane;2'-prop-1-ynyl-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.

Molecular Properties

Compound Namebutane;2'-prop-1-ynyl-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
PubChem CID143958079
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Namebutane;2'-prop-1-ynyl-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCC#Cc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2.CCCC
InChIInChI=1S/C22H16N4O2.C4H10/c1-2-3-14-4-6-19-17(8-14)22(12-27-21(23)26-22)18-9-15(5-7-20(18)28-19)16-10-24-13-25-11-16;1-3-4-2/h4-11,13H,12H2,1H3,(H2,23,26);3-4H2,1-2H3
InChIKeySVKFITDUXBYNJY-UHFFFAOYSA-N
XLogP5.02
TPSA82.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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
2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol
CID 58466141
(4R)-2'-pyridin-3-yl-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 59272337
(4S)-2'-(3,3-dimethylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67242781
(4R)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67248077
2'-(3,3-dimethylbut-1-enyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67243376
1-[(4R)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-3,3-dimethylbutan-1-one
CID 90002247
2'-(3-methoxy-3-methylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67243485
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
(4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-7'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 53464259
(4S)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 58466160
1-(2-amino-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl)oxy-2-methylbutan-2-ol
CID 67437483

Frequently Asked Questions

What is the IUPAC name of butane;2'-prop-1-ynyl-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The IUPAC name of butane;2'-prop-1-ynyl-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (CID 143958079) is butane;2'-prop-1-ynyl-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.
What is the SMILES notation for butane;2'-prop-1-ynyl-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The canonical SMILES for butane;2'-prop-1-ynyl-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is CC#Cc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2.CCCC.
What is the InChIKey of butane;2'-prop-1-ynyl-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The InChIKey is SVKFITDUXBYNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2.C4H10/c1-2-3-14-4-6-19-17(8-14)22(12-27-21(23)26-22)18-9-15(5-7-20(18)28-19)16-10-24-13-25-11-16;1-3-4-2/h4-11,13H,12H2,1H3,(H2,23,26);3-4H2,1-2H3.
What are the key properties of butane;2'-prop-1-ynyl-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
butane;2'-prop-1-ynyl-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine has a molecular weight of 426.52 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2'-prop-1-ynyl-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is sourced from PubChem (CID 143958079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).