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

C16H24N4O3 — CID 97460586

IUPAC2-[[(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
SMILESCN(C)C(=O)COC[C@@H]1CC[C@H]2[C@H](CCN2c2ncccn2)O1
InChIInChI=1S/C16H24N4O3/c1-19(2)15(21)11-22-10-12-4-5-13-14(23-12)6-9-20(13)16-17-7-3-8-18-16/h3,7-8,12-14H,4-6,9-11H2,1-2H3/t12-,13-,14-/m0/s1
InChIKeySWZDMRQLEAXOMX-IHRRRGAJSA-N
MW320.39 g/mol
LogP0.71
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]-N,N-dimethylacetamide

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 (PubChem CID 97460586) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 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]-N,N-dimethylacetamide.

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]-N,N-dimethylacetamide
PubChem CID97460586
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
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]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COC[C@@H]1CC[C@H]2[C@H](CCN2c2ncccn2)O1
InChIInChI=1S/C16H24N4O3/c1-19(2)15(21)11-22-10-12-4-5-13-14(23-12)6-9-20(13)16-17-7-3-8-18-16/h3,7-8,12-14H,4-6,9-11H2,1-2H3/t12-,13-,14-/m0/s1
InChIKeySWZDMRQLEAXOMX-IHRRRGAJSA-N
XLogP0.71
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.71
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]-N,N-dimethylacetamide with MolForge

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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]-N,N-dimethylacetamide?
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]-N,N-dimethylacetamide (CID 97460586) 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]-N,N-dimethylacetamide.
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]-N,N-dimethylacetamide?
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]-N,N-dimethylacetamide is CN(C)C(=O)COC[C@@H]1CC[C@H]2[C@H](CCN2c2ncccn2)O1.
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]-N,N-dimethylacetamide?
The InChIKey is SWZDMRQLEAXOMX-IHRRRGAJSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-19(2)15(21)11-22-10-12-4-5-13-14(23-12)6-9-20(13)16-17-7-3-8-18-16/h3,7-8,12-14H,4-6,9-11H2,1-2H3/t12-,13-,14-/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]-N,N-dimethylacetamide?
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 has a molecular weight of 320.39 g/mol, XLogP of 0.71, 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]-N,N-dimethylacetamide is sourced from PubChem (CID 97460586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).