(3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole

C16H23N5O2 — CID 124790941

IUPAC(3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESCCOCC[C@H]1CO[C@H]2CN(c3cc(C)nc4ncnn34)C[C@@H]12
InChIInChI=1S/C16H23N5O2/c1-3-22-5-4-12-9-23-14-8-20(7-13(12)14)15-6-11(2)19-16-17-10-18-21(15)16/h6,10,12-14H,3-5,7-9H2,1-2H3/t12-,13-,14-/m0/s1
InChIKeyQBBMDYPVYLDPHH-IHRRRGAJSA-N
MW317.39 g/mol
LogP1.31
Rot. Bonds5

About (3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole

(3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (PubChem CID 124790941) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is (3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole.

Molecular Properties

Compound Name(3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
PubChem CID124790941
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name(3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESCCOCC[C@H]1CO[C@H]2CN(c3cc(C)nc4ncnn34)C[C@@H]12
InChIInChI=1S/C16H23N5O2/c1-3-22-5-4-12-9-23-14-8-20(7-13(12)14)15-6-11(2)19-16-17-10-18-21(15)16/h6,10,12-14H,3-5,7-9H2,1-2H3/t12-,13-,14-/m0/s1
InChIKeyQBBMDYPVYLDPHH-IHRRRGAJSA-N
XLogP1.31
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The IUPAC name of (3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (CID 124790941) is (3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole.
What is the SMILES notation for (3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The canonical SMILES for (3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is CCOCC[C@H]1CO[C@H]2CN(c3cc(C)nc4ncnn34)C[C@@H]12.
What is the InChIKey of (3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The InChIKey is QBBMDYPVYLDPHH-IHRRRGAJSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-3-22-5-4-12-9-23-14-8-20(7-13(12)14)15-6-11(2)19-16-17-10-18-21(15)16/h6,10,12-14H,3-5,7-9H2,1-2H3/t12-,13-,14-/m0/s1.
What are the key properties of (3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
(3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole has a molecular weight of 317.39 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aR)-3-(2-ethoxyethyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is sourced from PubChem (CID 124790941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).