[(3aR,5S,7aR)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid

C18H23F3N4O5 — CID 127022963

IUPAC[(3aR,5S,7aR)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@@H]1CC[C@@H]2[C@@H](CCN2c2ccncn2)O1)N1CCCCO1
InChIInChI=1S/C16H22N4O3.C2HF3O2/c21-16(20-8-1-2-10-22-20)14-4-3-12-13(23-14)6-9-19(12)15-5-7-17-11-18-15;3-2(4,5)1(6)7/h5,7,11-14H,1-4,6,8-10H2;(H,6,7)/t12-,13-,14+;/m1./s1
InChIKeyKZHPEYCTBJCGQW-NNNATCHMSA-N
MW432.40 g/mol
LogP1.79
Rot. Bonds2

About [(3aR,5S,7aR)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid

[(3aR,5S,7aR)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127022963) has the molecular formula C18H23F3N4O5 and a molecular weight of 432.40 g/mol. Its IUPAC name is [(3aR,5S,7aR)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,5S,7aR)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127022963
Molecular FormulaC18H23F3N4O5
Molecular Weight432.40 g/mol
Exact Mass432.16
IUPAC Name[(3aR,5S,7aR)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@@H]1CC[C@@H]2[C@@H](CCN2c2ccncn2)O1)N1CCCCO1
InChIInChI=1S/C16H22N4O3.C2HF3O2/c21-16(20-8-1-2-10-22-20)14-4-3-12-13(23-14)6-9-19(12)15-5-7-17-11-18-15;3-2(4,5)1(6)7/h5,7,11-14H,1-4,6,8-10H2;(H,6,7)/t12-,13-,14+;/m1./s1
InChIKeyKZHPEYCTBJCGQW-NNNATCHMSA-N
XLogP1.79
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aR,5S,7aR)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,7aR)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,5S,7aR)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 127022963) is [(3aR,5S,7aR)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,5S,7aR)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,5S,7aR)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C([C@@H]1CC[C@@H]2[C@@H](CCN2c2ccncn2)O1)N1CCCCO1.
What is the InChIKey of [(3aR,5S,7aR)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is KZHPEYCTBJCGQW-NNNATCHMSA-N. The full InChI is InChI=1S/C16H22N4O3.C2HF3O2/c21-16(20-8-1-2-10-22-20)14-4-3-12-13(23-14)6-9-19(12)15-5-7-17-11-18-15;3-2(4,5)1(6)7/h5,7,11-14H,1-4,6,8-10H2;(H,6,7)/t12-,13-,14+;/m1./s1.
What are the key properties of [(3aR,5S,7aR)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(3aR,5S,7aR)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 432.40 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,7aR)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).