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

C19H21FN4O2 — CID 25282836

IUPAC(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[2-(4-fluorophenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCc1cc(C)nc(N2C[C@H]3OC(=O)N(CCc4ccc(F)cc4)[C@H]3C2)n1
InChIInChI=1S/C19H21FN4O2/c1-12-9-13(2)22-18(21-12)23-10-16-17(11-23)26-19(25)24(16)8-7-14-3-5-15(20)6-4-14/h3-6,9,16-17H,7-8,10-11H2,1-2H3/t16-,17+/m0/s1
InChIKeyLZSOYIPEXVVJGW-DLBZAZTESA-N
MW356.40 g/mol
LogP2.48
Rot. Bonds4

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

(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[2-(4-fluorophenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 25282836) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is (3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[2-(4-fluorophenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[2-(4-fluorophenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID25282836
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[2-(4-fluorophenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCc1cc(C)nc(N2C[C@H]3OC(=O)N(CCc4ccc(F)cc4)[C@H]3C2)n1
InChIInChI=1S/C19H21FN4O2/c1-12-9-13(2)22-18(21-12)23-10-16-17(11-23)26-19(25)24(16)8-7-14-3-5-15(20)6-4-14/h3-6,9,16-17H,7-8,10-11H2,1-2H3/t16-,17+/m0/s1
InChIKeyLZSOYIPEXVVJGW-DLBZAZTESA-N
XLogP2.48
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[2-(4-fluorophenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[2-(4-fluorophenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 25282836) is (3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[2-(4-fluorophenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[2-(4-fluorophenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[2-(4-fluorophenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is Cc1cc(C)nc(N2C[C@H]3OC(=O)N(CCc4ccc(F)cc4)[C@H]3C2)n1.
What is the InChIKey of (3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[2-(4-fluorophenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is LZSOYIPEXVVJGW-DLBZAZTESA-N. The full InChI is InChI=1S/C19H21FN4O2/c1-12-9-13(2)22-18(21-12)23-10-16-17(11-23)26-19(25)24(16)8-7-14-3-5-15(20)6-4-14/h3-6,9,16-17H,7-8,10-11H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[2-(4-fluorophenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[2-(4-fluorophenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 356.40 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[2-(4-fluorophenyl)ethyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 25282836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).