(4S,4aR,8aR)-4-phenyl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one

C13H16N2O2 — CID 100857230

IUPAC(4S,4aR,8aR)-4-phenyl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one
SMILESO=C1N[C@@H]2OCCC[C@@H]2[C@@H](c2ccccc2)N1
InChIInChI=1S/C13H16N2O2/c16-13-14-11(9-5-2-1-3-6-9)10-7-4-8-17-12(10)15-13/h1-3,5-6,10-12H,4,7-8H2,(H2,14,15,16)/t10-,11-,12-/m1/s1
InChIKeyYZKTXFOOOVUDSC-IJLUTSLNSA-N
MW232.28 g/mol
LogP1.79
Rot. Bonds1

About (4S,4aR,8aR)-4-phenyl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one

(4S,4aR,8aR)-4-phenyl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one (PubChem CID 100857230) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is (4S,4aR,8aR)-4-phenyl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name(4S,4aR,8aR)-4-phenyl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one
PubChem CID100857230
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name(4S,4aR,8aR)-4-phenyl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one
SMILESO=C1N[C@@H]2OCCC[C@@H]2[C@@H](c2ccccc2)N1
InChIInChI=1S/C13H16N2O2/c16-13-14-11(9-5-2-1-3-6-9)10-7-4-8-17-12(10)15-13/h1-3,5-6,10-12H,4,7-8H2,(H2,14,15,16)/t10-,11-,12-/m1/s1
InChIKeyYZKTXFOOOVUDSC-IJLUTSLNSA-N
XLogP1.79
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-one
CID 76845400
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CID 102414577
(4R,4aS,8aS)-4-(4-fluorophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione
CID 102297902
4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]-N-[(4-methylthiadiazol-5-yl)methyl]benzamide
CID 110122876
3-[[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]benzoyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 110122880
N-[[3-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,4,6-trimethyl-2-oxopyridine-3-carboxamide
CID 110122829
(4R,4aS,8aS)-4-(3-nitrophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione
CID 11609022
(4aS,5S,10bR)-7-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 124562887
(4aR,5S,10bR)-9-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 7449335
(2R,3S)-2-phenyloxan-3-amine
CID 131044940
(2S,3R)-3-fluoro-2-phenyloxane
CID 102315049
(4S,4aS,8aS)-4-piperidin-4-yl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one
CID 110142422

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,8aR)-4-phenyl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one?
The IUPAC name of (4S,4aR,8aR)-4-phenyl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one (CID 100857230) is (4S,4aR,8aR)-4-phenyl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one.
What is the SMILES notation for (4S,4aR,8aR)-4-phenyl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one?
The canonical SMILES for (4S,4aR,8aR)-4-phenyl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one is O=C1N[C@@H]2OCCC[C@@H]2[C@@H](c2ccccc2)N1.
What is the InChIKey of (4S,4aR,8aR)-4-phenyl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one?
The InChIKey is YZKTXFOOOVUDSC-IJLUTSLNSA-N. The full InChI is InChI=1S/C13H16N2O2/c16-13-14-11(9-5-2-1-3-6-9)10-7-4-8-17-12(10)15-13/h1-3,5-6,10-12H,4,7-8H2,(H2,14,15,16)/t10-,11-,12-/m1/s1.
What are the key properties of (4S,4aR,8aR)-4-phenyl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one?
(4S,4aR,8aR)-4-phenyl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one has a molecular weight of 232.28 g/mol, XLogP of 1.79, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,8aR)-4-phenyl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 100857230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).