(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

C15H19N5O2 — CID 97364747

IUPAC(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
SMILESCc1noc(C[C@@H]2COC[C@H]3CN(c4ncccn4)C[C@@H]23)n1
InChIInChI=1S/C15H19N5O2/c1-10-18-14(22-19-10)5-11-8-21-9-12-6-20(7-13(11)12)15-16-3-2-4-17-15/h2-4,11-13H,5-9H2,1H3/t11-,12-,13+/m1/s1
InChIKeyIKBSDKQORHPMDG-UPJWGTAASA-N
MW301.35 g/mol
LogP1.11
Rot. Bonds3

About (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

(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 (PubChem CID 97364747) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97364747
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name(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
SMILESCc1noc(C[C@@H]2COC[C@H]3CN(c4ncccn4)C[C@@H]23)n1
InChIInChI=1S/C15H19N5O2/c1-10-18-14(22-19-10)5-11-8-21-9-12-6-20(7-13(11)12)15-16-3-2-4-17-15/h2-4,11-13H,5-9H2,1H3/t11-,12-,13+/m1/s1
InChIKeyIKBSDKQORHPMDG-UPJWGTAASA-N
XLogP1.11
TPSA77.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(3aR,7S,7aS)-2-(6-methoxypyrimidin-4-yl)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
CID 97364748
2-[(3aR,7S,7aS)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 97387663
(3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
CID 97362747
(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
2-[(3aR,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(1,2-oxazolidin-2-yl)ethanone
CID 97411361
(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
(3aS,7aS)-5-(5-fluoropyrimidin-2-yl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
CID 124810687
(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)-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
7-[(3-Pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
CID 72897220
(5R)-9-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2-oxa-9-azaspiro[4.5]decan-8-one
CID 97136416
(5S)-9-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2-oxa-9-azaspiro[4.5]decan-8-one
CID 97136417

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 97364747) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1noc(C[C@@H]2COC[C@H]3CN(c4ncccn4)C[C@@H]23)n1.
What is the InChIKey of (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?
The InChIKey is IKBSDKQORHPMDG-UPJWGTAASA-N. The full InChI is InChI=1S/C15H19N5O2/c1-10-18-14(22-19-10)5-11-8-21-9-12-6-20(7-13(11)12)15-16-3-2-4-17-15/h2-4,11-13H,5-9H2,1H3/t11-,12-,13+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 301.35 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97364747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).