(3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole

C14H17N5O2 — CID 124808432

IUPAC(3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
SMILESCc1noc([C@@H]2COC[C@@H]3CN(c4ncccn4)C[C@@H]32)n1
InChIInChI=1S/C14H17N5O2/c1-9-17-13(21-18-9)12-8-20-7-10-5-19(6-11(10)12)14-15-3-2-4-16-14/h2-4,10-12H,5-8H2,1H3/t10-,11-,12+/m0/s1
InChIKeyLOLLXYKZCQLTOE-SDDRHHMPSA-N
MW287.32 g/mol
LogP1.03
Rot. Bonds2

About (3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole

(3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole (PubChem CID 124808432) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is (3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
PubChem CID124808432
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name(3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
SMILESCc1noc([C@@H]2COC[C@@H]3CN(c4ncccn4)C[C@@H]32)n1
InChIInChI=1S/C14H17N5O2/c1-9-17-13(21-18-9)12-8-20-7-10-5-19(6-11(10)12)14-15-3-2-4-16-14/h2-4,10-12H,5-8H2,1H3/t10-,11-,12+/m0/s1
InChIKeyLOLLXYKZCQLTOE-SDDRHHMPSA-N
XLogP1.03
TPSA77.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole with MolForge

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Related Compounds

[(3aR,7S,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone
CID 97386894
[(3aR,7S,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone
CID 97949847
[(3aR,7R,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone
CID 97950049
(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
CID 97364631
[(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone
CID 97364707
[(3aR,7S,7aR)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone
CID 98810396
[(3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone
CID 124786431
(3aS,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
CID 124808318
(3aR,7S,7aS)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155823897
(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155828110
(3aR,7R,7aR)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155834802
[(3aR,7S,7aR)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155850160

Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole?
The IUPAC name of (3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole (CID 124808432) is (3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole.
What is the SMILES notation for (3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole?
The canonical SMILES for (3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole is Cc1noc([C@@H]2COC[C@@H]3CN(c4ncccn4)C[C@@H]32)n1.
What is the InChIKey of (3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole?
The InChIKey is LOLLXYKZCQLTOE-SDDRHHMPSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-9-17-13(21-18-9)12-8-20-7-10-5-19(6-11(10)12)14-15-3-2-4-16-14/h2-4,10-12H,5-8H2,1H3/t10-,11-,12+/m0/s1.
What are the key properties of (3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole?
(3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole has a molecular weight of 287.32 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aS)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole is sourced from PubChem (CID 124808432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).