(4aS,10R,10aS)-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine

C18H18N4O2S — CID 67971881

IUPAC(4aS,10R,10aS)-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine
SMILESNC1=N[C@@]2(CS1)c1cc(-c3cncnc3)ccc1O[C@H]1CCOC[C@@H]12
InChIInChI=1S/C18H18N4O2S/c19-17-22-18(9-25-17)13-5-11(12-6-20-10-21-7-12)1-2-15(13)24-16-3-4-23-8-14(16)18/h1-2,5-7,10,14,16H,3-4,8-9H2,(H2,19,22)/t14-,16-,18-/m0/s1
InChIKeyLGDQSTTYOYEGKN-ZVZYQTTQSA-N
MW354.44 g/mol
LogP2.20
Rot. Bonds1

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

(4aS,10R,10aS)-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine (PubChem CID 67971881) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is (4aS,10R,10aS)-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine.

Molecular Properties

Compound Name(4aS,10R,10aS)-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine
PubChem CID67971881
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name(4aS,10R,10aS)-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine
SMILESNC1=N[C@@]2(CS1)c1cc(-c3cncnc3)ccc1O[C@H]1CCOC[C@@H]12
InChIInChI=1S/C18H18N4O2S/c19-17-22-18(9-25-17)13-5-11(12-6-20-10-21-7-12)1-2-15(13)24-16-3-4-23-8-14(16)18/h1-2,5-7,10,14,16H,3-4,8-9H2,(H2,19,22)/t14-,16-,18-/m0/s1
InChIKeyLGDQSTTYOYEGKN-ZVZYQTTQSA-N
XLogP2.20
TPSA82.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,10R,10aS)-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine?
The IUPAC name of (4aS,10R,10aS)-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine (CID 67971881) is (4aS,10R,10aS)-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine.
What is the SMILES notation for (4aS,10R,10aS)-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine?
The canonical SMILES for (4aS,10R,10aS)-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine is NC1=N[C@@]2(CS1)c1cc(-c3cncnc3)ccc1O[C@H]1CCOC[C@@H]12.
What is the InChIKey of (4aS,10R,10aS)-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine?
The InChIKey is LGDQSTTYOYEGKN-ZVZYQTTQSA-N. The full InChI is InChI=1S/C18H18N4O2S/c19-17-22-18(9-25-17)13-5-11(12-6-20-10-21-7-12)1-2-15(13)24-16-3-4-23-8-14(16)18/h1-2,5-7,10,14,16H,3-4,8-9H2,(H2,19,22)/t14-,16-,18-/m0/s1.
What are the key properties of (4aS,10R,10aS)-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine?
(4aS,10R,10aS)-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine has a molecular weight of 354.44 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10R,10aS)-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine is sourced from PubChem (CID 67971881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).