[(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

C18H22N4O4 — CID 124893526

IUPAC[(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1ccnc(OCC[C@H]2CO[C@H]3CN(C(=O)c4cc(C)on4)C[C@@H]23)n1
InChIInChI=1S/C18H22N4O4/c1-11-3-5-19-18(20-11)24-6-4-13-10-25-16-9-22(8-14(13)16)17(23)15-7-12(2)26-21-15/h3,5,7,13-14,16H,4,6,8-10H2,1-2H3/t13-,14-,16-/m0/s1
InChIKeyLVNGVURGSIRPCL-DZKIICNBSA-N
MW358.40 g/mol
LogP1.64
Rot. Bonds5

About [(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

[(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (PubChem CID 124893526) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is [(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
PubChem CID124893526
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name[(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1ccnc(OCC[C@H]2CO[C@H]3CN(C(=O)c4cc(C)on4)C[C@@H]23)n1
InChIInChI=1S/C18H22N4O4/c1-11-3-5-19-18(20-11)24-6-4-13-10-25-16-9-22(8-14(13)16)17(23)15-7-12(2)26-21-15/h3,5,7,13-14,16H,4,6,8-10H2,1-2H3/t13-,14-,16-/m0/s1
InChIKeyLVNGVURGSIRPCL-DZKIICNBSA-N
XLogP1.64
TPSA90.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (CID 124893526) is [(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is Cc1ccnc(OCC[C@H]2CO[C@H]3CN(C(=O)c4cc(C)on4)C[C@@H]23)n1.
What is the InChIKey of [(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The InChIKey is LVNGVURGSIRPCL-DZKIICNBSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-11-3-5-19-18(20-11)24-6-4-13-10-25-16-9-22(8-14(13)16)17(23)15-7-12(2)26-21-15/h3,5,7,13-14,16H,4,6,8-10H2,1-2H3/t13-,14-,16-/m0/s1.
What are the key properties of [(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
[(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone has a molecular weight of 358.40 g/mol, XLogP of 1.64, 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-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 124893526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).