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

C23H22N4O3 — CID 45256294

IUPAC(4S)-2'-(2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIInChI=1S/C23H22N4O3/c1-14(2)11-28-17-4-6-21-19(8-17)23(12-29-22(24)27-23)18-7-15(3-5-20(18)30-21)16-9-25-13-26-10-16/h3-10,13-14H,11-12H2,1-2H3,(H2,24,27)/t23-/m0/s1
InChIKeyJWSHQJYDXNPIKG-QHCPKHFHSA-N
MW402.45 g/mol
LogP3.87
Rot. Bonds4

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

(4S)-2'-(2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (PubChem CID 45256294) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is (4S)-2'-(2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.

Molecular Properties

Compound Name(4S)-2'-(2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
PubChem CID45256294
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name(4S)-2'-(2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIInChI=1S/C23H22N4O3/c1-14(2)11-28-17-4-6-21-19(8-17)23(12-29-22(24)27-23)18-7-15(3-5-20(18)30-21)16-9-25-13-26-10-16/h3-10,13-14H,11-12H2,1-2H3,(H2,24,27)/t23-/m0/s1
InChIKeyJWSHQJYDXNPIKG-QHCPKHFHSA-N
XLogP3.87
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4s)-2'-(2,2-Dimethylpropoxy)-7'-(Pyrimidin-5-Yl)spiro[1,3-Oxazole-4,9'-Xanthen]-2-Amine
CID 45256109
(4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-[(3-methyloxetan-3-yl)methoxy]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 45254702
(4S)-2'-(2,2-dimethylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 89997709
(4S)-4'-fluoro-2'-[(3-methyloxetan-3-yl)methoxy]-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 89997769
(4S)-2'-(2,4-difluoro-3-pyridinyl)-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 89997911
(4S)-3'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 118723826
(4S)-2'-propoxy-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 45255915
(4S)-2'-methoxy-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 45256104
2'-methoxy-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 45256107
(R)-2'-(3,3-dimethylbutyl)-7'-(pyrimidin-5-yl)-5H-spiro[oxazole-4,9'-xanthen]-2-amine
CID 45256296
(4S)-2'-(2-fluoro-2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 45256478
(4S)-2'-(2-methoxy-2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 45256479

Frequently Asked Questions

What is the IUPAC name of (4S)-2'-(2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The IUPAC name of (4S)-2'-(2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (CID 45256294) is (4S)-2'-(2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.
What is the SMILES notation for (4S)-2'-(2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The canonical SMILES for (4S)-2'-(2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2.
What is the InChIKey of (4S)-2'-(2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The InChIKey is JWSHQJYDXNPIKG-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-14(2)11-28-17-4-6-21-19(8-17)23(12-29-22(24)27-23)18-7-15(3-5-20(18)30-21)16-9-25-13-26-10-16/h3-10,13-14H,11-12H2,1-2H3,(H2,24,27)/t23-/m0/s1.
What are the key properties of (4S)-2'-(2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
(4S)-2'-(2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine has a molecular weight of 402.45 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2'-(2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is sourced from PubChem (CID 45256294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).