(3aS,6aR)-5-[6-(dimethylamino)pyrimidin-4-yl]-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C20H24FN5O2 — CID 26409503

IUPAC(3aS,6aR)-5-[6-(dimethylamino)pyrimidin-4-yl]-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCN(C)c1cc(N2C[C@H]3OC(=O)N(CCCc4ccc(F)cc4)[C@H]3C2)ncn1
InChIInChI=1S/C20H24FN5O2/c1-24(2)18-10-19(23-13-22-18)25-11-16-17(12-25)28-20(27)26(16)9-3-4-14-5-7-15(21)8-6-14/h5-8,10,13,16-17H,3-4,9,11-12H2,1-2H3/t16-,17+/m0/s1
InChIKeyOWFNAJJRFGOGSN-DLBZAZTESA-N
MW385.44 g/mol
LogP2.32
Rot. Bonds6

About (3aS,6aR)-5-[6-(dimethylamino)pyrimidin-4-yl]-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aS,6aR)-5-[6-(dimethylamino)pyrimidin-4-yl]-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 26409503) has the molecular formula C20H24FN5O2 and a molecular weight of 385.44 g/mol. Its IUPAC name is (3aS,6aR)-5-[6-(dimethylamino)pyrimidin-4-yl]-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-5-[6-(dimethylamino)pyrimidin-4-yl]-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID26409503
Molecular FormulaC20H24FN5O2
Molecular Weight385.44 g/mol
Exact Mass385.19
IUPAC Name(3aS,6aR)-5-[6-(dimethylamino)pyrimidin-4-yl]-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCN(C)c1cc(N2C[C@H]3OC(=O)N(CCCc4ccc(F)cc4)[C@H]3C2)ncn1
InChIInChI=1S/C20H24FN5O2/c1-24(2)18-10-19(23-13-22-18)25-11-16-17(12-25)28-20(27)26(16)9-3-4-14-5-7-15(21)8-6-14/h5-8,10,13,16-17H,3-4,9,11-12H2,1-2H3/t16-,17+/m0/s1
InChIKeyOWFNAJJRFGOGSN-DLBZAZTESA-N
XLogP2.32
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,6aR)-5-[6-(dimethylamino)pyrimidin-4-yl]-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[6-(dimethylamino)pyrimidin-4-yl]-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6aR)-5-[6-(dimethylamino)pyrimidin-4-yl]-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 26409503) is (3aS,6aR)-5-[6-(dimethylamino)pyrimidin-4-yl]-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6aR)-5-[6-(dimethylamino)pyrimidin-4-yl]-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6aR)-5-[6-(dimethylamino)pyrimidin-4-yl]-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is CN(C)c1cc(N2C[C@H]3OC(=O)N(CCCc4ccc(F)cc4)[C@H]3C2)ncn1.
What is the InChIKey of (3aS,6aR)-5-[6-(dimethylamino)pyrimidin-4-yl]-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is OWFNAJJRFGOGSN-DLBZAZTESA-N. The full InChI is InChI=1S/C20H24FN5O2/c1-24(2)18-10-19(23-13-22-18)25-11-16-17(12-25)28-20(27)26(16)9-3-4-14-5-7-15(21)8-6-14/h5-8,10,13,16-17H,3-4,9,11-12H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (3aS,6aR)-5-[6-(dimethylamino)pyrimidin-4-yl]-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aS,6aR)-5-[6-(dimethylamino)pyrimidin-4-yl]-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 385.44 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[6-(dimethylamino)pyrimidin-4-yl]-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 26409503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).