3-[[(3S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile

C18H18N4O2 — CID 97483244

IUPAC3-[[(3S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile
SMILESN#Cc1cccc(OC[C@@H]2CO[C@@H]3CN(c4ncccn4)C[C@H]23)c1
InChIInChI=1S/C18H18N4O2/c19-8-13-3-1-4-15(7-13)23-11-14-12-24-17-10-22(9-16(14)17)18-20-5-2-6-21-18/h1-7,14,16-17H,9-12H2/t14-,16-,17-/m1/s1
InChIKeyAMSGYVLWZOHCLC-DJIMGWMZSA-N
MW322.37 g/mol
LogP1.88
Rot. Bonds4

About 3-[[(3S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile

3-[[(3S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile (PubChem CID 97483244) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 3-[[(3S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-[[(3S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile
PubChem CID97483244
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name3-[[(3S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile
SMILESN#Cc1cccc(OC[C@@H]2CO[C@@H]3CN(c4ncccn4)C[C@H]23)c1
InChIInChI=1S/C18H18N4O2/c19-8-13-3-1-4-15(7-13)23-11-14-12-24-17-10-22(9-16(14)17)18-20-5-2-6-21-18/h1-7,14,16-17H,9-12H2/t14-,16-,17-/m1/s1
InChIKeyAMSGYVLWZOHCLC-DJIMGWMZSA-N
XLogP1.88
TPSA71.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[(3S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile with MolForge

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Related Compounds

3-[[(3R,3aR,6aR)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile
CID 124807170
N-[[(3R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide
CID 124783026
3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile
CID 66391522
(3S,3aS,6aS)-3-(phenoxymethyl)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155848203
2-[(3S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-(furan-2-ylmethyl)acetamide
CID 97485930
(3S,3aS,6aS)-5-[(4-methoxyphenyl)methyl]-3-(pyridin-4-yloxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 97487117
3-[2-(2-methylmorpholin-4-yl)ethoxy]benzonitrile
CID 43288608
3-(pyridin-2-ylmethoxy)benzonitrile
CID 24695986
3-[3-(2,5-dimethylmorpholin-4-yl)propoxy]benzonitrile
CID 43544583
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CID 68710696
3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile?
The IUPAC name of 3-[[(3S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile (CID 97483244) is 3-[[(3S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile.
What is the SMILES notation for 3-[[(3S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile?
The canonical SMILES for 3-[[(3S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile is N#Cc1cccc(OC[C@@H]2CO[C@@H]3CN(c4ncccn4)C[C@H]23)c1.
What is the InChIKey of 3-[[(3S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile?
The InChIKey is AMSGYVLWZOHCLC-DJIMGWMZSA-N. The full InChI is InChI=1S/C18H18N4O2/c19-8-13-3-1-4-15(7-13)23-11-14-12-24-17-10-22(9-16(14)17)18-20-5-2-6-21-18/h1-7,14,16-17H,9-12H2/t14-,16-,17-/m1/s1.
What are the key properties of 3-[[(3S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile?
3-[[(3S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile has a molecular weight of 322.37 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile is sourced from PubChem (CID 97483244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).