(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole

C17H20FN5O2 — CID 124893286

IUPAC(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESCc1ccnc(OCC[C@@H]2CO[C@@H]3CN(c4ncc(F)cn4)C[C@H]23)n1
InChIInChI=1S/C17H20FN5O2/c1-11-2-4-19-17(22-11)24-5-3-12-10-25-15-9-23(8-14(12)15)16-20-6-13(18)7-21-16/h2,4,6-7,12,14-15H,3,5,8-10H2,1H3/t12-,14-,15-/m1/s1
InChIKeyDRDYVFIJJOWCGM-BPLDGKMQSA-N
MW345.38 g/mol
LogP1.63
Rot. Bonds5

About (3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole

(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (PubChem CID 124893286) has the molecular formula C17H20FN5O2 and a molecular weight of 345.38 g/mol. Its IUPAC name is (3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole.

Molecular Properties

Compound Name(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
PubChem CID124893286
Molecular FormulaC17H20FN5O2
Molecular Weight345.38 g/mol
Exact Mass345.16
IUPAC Name(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESCc1ccnc(OCC[C@@H]2CO[C@@H]3CN(c4ncc(F)cn4)C[C@H]23)n1
InChIInChI=1S/C17H20FN5O2/c1-11-2-4-19-17(22-11)24-5-3-12-10-25-15-9-23(8-14(12)15)16-20-6-13(18)7-21-16/h2,4,6-7,12,14-15H,3,5,8-10H2,1H3/t12-,14-,15-/m1/s1
InChIKeyDRDYVFIJJOWCGM-BPLDGKMQSA-N
XLogP1.63
TPSA73.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole with MolForge

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Related Compounds

(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
CID 97422685
(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 124229915
(3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
CID 124893263
2-(5-Fluoropyrimidin-2-yl)-8-[2-(4-methylpyrimidin-2-yl)oxyethyl]-5-oxa-2-azaspiro[3.5]nonane
CID 133136954
(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155842697
2-(3a-{[(4-Methylpyrimidin-2-yl)oxy]methyl}-octahydrocyclopenta[c]pyrrol-2-yl)-5-fluoropyrimidine
CID 155974416
4-(3a-{[(4-Methylpyrimidin-2-yl)oxy]methyl}-octahydrocyclopenta[c]pyrrol-2-yl)-5-fluoropyrimidine
CID 155974417
4-(3a-{[(5-Fluoropyrimidin-2-yl)oxy]methyl}-octahydrocyclopenta[c]pyrrol-2-yl)-6-methylpyrimidine
CID 163343911
(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97423208
1-[(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(cyclohexen-1-yl)ethanone
CID 124226961
(3R,3aR,6aR)-5-[(2,5-dimethylpyrazol-3-yl)methyl]-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 124232682
(3R,3aR,6aR)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 124235773

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The IUPAC name of (3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (CID 124893286) is (3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole.
What is the SMILES notation for (3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The canonical SMILES for (3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is Cc1ccnc(OCC[C@@H]2CO[C@@H]3CN(c4ncc(F)cn4)C[C@H]23)n1.
What is the InChIKey of (3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The InChIKey is DRDYVFIJJOWCGM-BPLDGKMQSA-N. The full InChI is InChI=1S/C17H20FN5O2/c1-11-2-4-19-17(22-11)24-5-3-12-10-25-15-9-23(8-14(12)15)16-20-6-13(18)7-21-16/h2,4,6-7,12,14-15H,3,5,8-10H2,1H3/t12-,14-,15-/m1/s1.
What are the key properties of (3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole has a molecular weight of 345.38 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-(4-methylpyrimidin-2-yl)oxyethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is sourced from PubChem (CID 124893286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).