(4aS,10R,10aS)-4a-methyl-8-pyrimidin-5-ylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine

C19H20N4O3 — CID 67970973

IUPAC(4aS,10R,10aS)-4a-methyl-8-pyrimidin-5-ylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
SMILESC[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIInChI=1S/C19H20N4O3/c1-18-4-5-24-9-16(18)19(10-25-17(20)23-19)14-6-12(2-3-15(14)26-18)13-7-21-11-22-8-13/h2-3,6-8,11,16H,4-5,9-10H2,1H3,(H2,20,23)/t16-,18-,19-/m0/s1
InChIKeyADNNRZBATPWJKB-WDSOQIARSA-N
MW352.39 g/mol
LogP1.87
Rot. Bonds1

About (4aS,10R,10aS)-4a-methyl-8-pyrimidin-5-ylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine

(4aS,10R,10aS)-4a-methyl-8-pyrimidin-5-ylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine (PubChem CID 67970973) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is (4aS,10R,10aS)-4a-methyl-8-pyrimidin-5-ylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine.

Molecular Properties

Compound Name(4aS,10R,10aS)-4a-methyl-8-pyrimidin-5-ylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
PubChem CID67970973
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name(4aS,10R,10aS)-4a-methyl-8-pyrimidin-5-ylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
SMILESC[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIInChI=1S/C19H20N4O3/c1-18-4-5-24-9-16(18)19(10-25-17(20)23-19)14-6-12(2-3-15(14)26-18)13-7-21-11-22-8-13/h2-3,6-8,11,16H,4-5,9-10H2,1H3,(H2,20,23)/t16-,18-,19-/m0/s1
InChIKeyADNNRZBATPWJKB-WDSOQIARSA-N
XLogP1.87
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aS,10R,10aS)-4a-methyl-8-pyrimidin-5-ylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,10R,10aS)-4a-methyl-8-pyrimidin-5-ylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine?
The IUPAC name of (4aS,10R,10aS)-4a-methyl-8-pyrimidin-5-ylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine (CID 67970973) is (4aS,10R,10aS)-4a-methyl-8-pyrimidin-5-ylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine.
What is the SMILES notation for (4aS,10R,10aS)-4a-methyl-8-pyrimidin-5-ylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine?
The canonical SMILES for (4aS,10R,10aS)-4a-methyl-8-pyrimidin-5-ylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine is C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2.
What is the InChIKey of (4aS,10R,10aS)-4a-methyl-8-pyrimidin-5-ylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine?
The InChIKey is ADNNRZBATPWJKB-WDSOQIARSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-18-4-5-24-9-16(18)19(10-25-17(20)23-19)14-6-12(2-3-15(14)26-18)13-7-21-11-22-8-13/h2-3,6-8,11,16H,4-5,9-10H2,1H3,(H2,20,23)/t16-,18-,19-/m0/s1.
What are the key properties of (4aS,10R,10aS)-4a-methyl-8-pyrimidin-5-ylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine?
(4aS,10R,10aS)-4a-methyl-8-pyrimidin-5-ylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine has a molecular weight of 352.39 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10R,10aS)-4a-methyl-8-pyrimidin-5-ylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine is sourced from PubChem (CID 67970973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).