[(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

C16H22N4O3 — CID 97387774

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
SMILESO=C([C@@H]1CC[C@@H]2[C@@H](CCN2c2ccncn2)O1)N1CCCCO1
InChIInChI=1S/C16H22N4O3/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/h5,7,11-14H,1-4,6,8-10H2/t12-,13-,14+/m1/s1
InChIKeyACSULNDUMWERCJ-MCIONIFRSA-N
MW318.38 g/mol
LogP1.16
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

[(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 (PubChem CID 97387774) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 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.

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
PubChem CID97387774
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
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
SMILESO=C([C@@H]1CC[C@@H]2[C@@H](CCN2c2ccncn2)O1)N1CCCCO1
InChIInChI=1S/C16H22N4O3/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/h5,7,11-14H,1-4,6,8-10H2/t12-,13-,14+/m1/s1
InChIKeyACSULNDUMWERCJ-MCIONIFRSA-N
XLogP1.16
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 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?
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 (CID 97387774) 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.
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?
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 is 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?
The InChIKey is ACSULNDUMWERCJ-MCIONIFRSA-N. The full InChI is InChI=1S/C16H22N4O3/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/h5,7,11-14H,1-4,6,8-10H2/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?
[(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 has a molecular weight of 318.38 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 97387774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).