(3aS,6aS)-3a-(pyridin-3-yloxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

C16H18N4O2 — CID 124911985

IUPAC(3aS,6aS)-3a-(pyridin-3-yloxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESc1cnc(N2C[C@H]3COC[C@@]3(COc3cccnc3)C2)nc1
InChIInChI=1S/C16H18N4O2/c1-3-14(7-17-4-1)22-12-16-10-20(8-13(16)9-21-11-16)15-18-5-2-6-19-15/h1-7,13H,8-12H2/t13-,16+/m0/s1
InChIKeyXSBVFKHGXLYWLJ-XJKSGUPXSA-N
MW298.35 g/mol
LogP1.40
Rot. Bonds4

About (3aS,6aS)-3a-(pyridin-3-yloxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

(3aS,6aS)-3a-(pyridin-3-yloxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (PubChem CID 124911985) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is (3aS,6aS)-3a-(pyridin-3-yloxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-3a-(pyridin-3-yloxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
PubChem CID124911985
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name(3aS,6aS)-3a-(pyridin-3-yloxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESc1cnc(N2C[C@H]3COC[C@@]3(COc3cccnc3)C2)nc1
InChIInChI=1S/C16H18N4O2/c1-3-14(7-17-4-1)22-12-16-10-20(8-13(16)9-21-11-16)15-18-5-2-6-19-15/h1-7,13H,8-12H2/t13-,16+/m0/s1
InChIKeyXSBVFKHGXLYWLJ-XJKSGUPXSA-N
XLogP1.40
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,6aS)-3a-(pyridin-3-yloxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole with MolForge

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Related Compounds

(3aR,6aR)-3a-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127021995
(3aR,6aR)-5-(pyridin-2-ylmethyl)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155852889
2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155847257
[(3aR,6aR)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155845755
N-[[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyridine-3-carboxamide
CID 97476840
(3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97423201
2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-phenylethyl)acetamide
CID 97476286
(3aR,6aS)-3a-(methoxymethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 162638125
[(3aR,6aR)-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone
CID 97421126
(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155831595
2-[(3aS,6aS)-3a-(pyridin-3-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-5-methyl-1,3,4-thiadiazole
CID 97484997
(3aR,6aS)-3a-(methoxymethyl)-5-quinoxalin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 162637925

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3a-(pyridin-3-yloxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aS)-3a-(pyridin-3-yloxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (CID 124911985) is (3aS,6aS)-3a-(pyridin-3-yloxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-3a-(pyridin-3-yloxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aS)-3a-(pyridin-3-yloxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is c1cnc(N2C[C@H]3COC[C@@]3(COc3cccnc3)C2)nc1.
What is the InChIKey of (3aS,6aS)-3a-(pyridin-3-yloxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The InChIKey is XSBVFKHGXLYWLJ-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-3-14(7-17-4-1)22-12-16-10-20(8-13(16)9-21-11-16)15-18-5-2-6-19-15/h1-7,13H,8-12H2/t13-,16+/m0/s1.
What are the key properties of (3aS,6aS)-3a-(pyridin-3-yloxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
(3aS,6aS)-3a-(pyridin-3-yloxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole has a molecular weight of 298.35 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3a-(pyridin-3-yloxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is sourced from PubChem (CID 124911985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).