2-[[(3aS,5S,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone

C18H26N4O3 — CID 97460607

IUPAC2-[[(3aS,5S,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COC[C@@H]1CC[C@H]2[C@H](CCN2c2ncccn2)O1)N1CCCC1
InChIInChI=1S/C18H26N4O3/c23-17(21-9-1-2-10-21)13-24-12-14-4-5-15-16(25-14)6-11-22(15)18-19-7-3-8-20-18/h3,7-8,14-16H,1-2,4-6,9-13H2/t14-,15-,16-/m0/s1
InChIKeyMFHLWBZPDFHMFW-JYJNAYRXSA-N
MW346.43 g/mol
LogP1.24
Rot. Bonds5

About 2-[[(3aS,5S,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone

2-[[(3aS,5S,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 97460607) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[[(3aS,5S,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[(3aS,5S,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone
PubChem CID97460607
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name2-[[(3aS,5S,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COC[C@@H]1CC[C@H]2[C@H](CCN2c2ncccn2)O1)N1CCCC1
InChIInChI=1S/C18H26N4O3/c23-17(21-9-1-2-10-21)13-24-12-14-4-5-15-16(25-14)6-11-22(15)18-19-7-3-8-20-18/h3,7-8,14-16H,1-2,4-6,9-13H2/t14-,15-,16-/m0/s1
InChIKeyMFHLWBZPDFHMFW-JYJNAYRXSA-N
XLogP1.24
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(3aS,5S,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide
CID 97365391
2-[[(4aS,7R,7aR)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 97380652
2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide
CID 97387201
1-[(3S,3aS,7aR)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone
CID 97387616
(3aR,5R,7aR)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97387909
[(3aR,5S,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(1,2-oxazolidin-2-yl)methanone
CID 97408219
2-[[(3aS,5S,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide
CID 97460586
2-[[(3aS,5R,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone
CID 97460606
[(3aR,5S,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 97461427
(3aR,5R,7aR)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461723
[(3aR,5R,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone
CID 97461764
2-[[(3aS,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide
CID 127021116

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,5S,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[(3aS,5S,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone (CID 97460607) is 2-[[(3aS,5S,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[(3aS,5S,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[(3aS,5S,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone is O=C(COC[C@@H]1CC[C@H]2[C@H](CCN2c2ncccn2)O1)N1CCCC1.
What is the InChIKey of 2-[[(3aS,5S,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is MFHLWBZPDFHMFW-JYJNAYRXSA-N. The full InChI is InChI=1S/C18H26N4O3/c23-17(21-9-1-2-10-21)13-24-12-14-4-5-15-16(25-14)6-11-22(15)18-19-7-3-8-20-18/h3,7-8,14-16H,1-2,4-6,9-13H2/t14-,15-,16-/m0/s1.
What are the key properties of 2-[[(3aS,5S,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone?
2-[[(3aS,5S,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 346.43 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,5S,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 97460607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).