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

C22H20N4O3 — CID 45255915

IUPAC(4S)-2'-propoxy-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCCCOc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIInChI=1S/C22H20N4O3/c1-2-7-27-16-4-6-20-18(9-16)22(12-28-21(23)26-22)17-8-14(3-5-19(17)29-20)15-10-24-13-25-11-15/h3-6,8-11,13H,2,7,12H2,1H3,(H2,23,26)/t22-/m0/s1
InChIKeyGXLBLAWTCDBEDC-QFIPXVFZSA-N
MW388.43 g/mol
LogP3.63
Rot. Bonds4

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

(4S)-2'-propoxy-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (PubChem CID 45255915) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is (4S)-2'-propoxy-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.

Molecular Properties

Compound Name(4S)-2'-propoxy-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
PubChem CID45255915
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name(4S)-2'-propoxy-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCCCOc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIInChI=1S/C22H20N4O3/c1-2-7-27-16-4-6-20-18(9-16)22(12-28-21(23)26-22)17-8-14(3-5-19(17)29-20)15-10-24-13-25-11-15/h3-6,8-11,13H,2,7,12H2,1H3,(H2,23,26)/t22-/m0/s1
InChIKeyGXLBLAWTCDBEDC-QFIPXVFZSA-N
XLogP3.63
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-2'-propoxy-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The IUPAC name of (4S)-2'-propoxy-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (CID 45255915) is (4S)-2'-propoxy-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.
What is the SMILES notation for (4S)-2'-propoxy-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The canonical SMILES for (4S)-2'-propoxy-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is CCCOc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2.
What is the InChIKey of (4S)-2'-propoxy-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The InChIKey is GXLBLAWTCDBEDC-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-2-7-27-16-4-6-20-18(9-16)22(12-28-21(23)26-22)17-8-14(3-5-19(17)29-20)15-10-24-13-25-11-15/h3-6,8-11,13H,2,7,12H2,1H3,(H2,23,26)/t22-/m0/s1.
What are the key properties of (4S)-2'-propoxy-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
(4S)-2'-propoxy-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine has a molecular weight of 388.43 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2'-propoxy-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is sourced from PubChem (CID 45255915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).