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

C18H19FN4O2 — CID 42211425

IUPAC(3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-pyrimidin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@@H]2CN(c3ncccn3)C[C@@H]2N1CCCc1ccc(F)cc1
InChIInChI=1S/C18H19FN4O2/c19-14-6-4-13(5-7-14)3-1-10-23-15-11-22(12-16(15)25-18(23)24)17-20-8-2-9-21-17/h2,4-9,15-16H,1,3,10-12H2/t15-,16+/m0/s1
InChIKeyCMQHNBASSJKIIW-JKSUJKDBSA-N
MW342.37 g/mol
LogP2.26
Rot. Bonds5

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

(3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-pyrimidin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 42211425) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is (3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-pyrimidin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-pyrimidin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID42211425
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC Name(3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-pyrimidin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@@H]2CN(c3ncccn3)C[C@@H]2N1CCCc1ccc(F)cc1
InChIInChI=1S/C18H19FN4O2/c19-14-6-4-13(5-7-14)3-1-10-23-15-11-22(12-16(15)25-18(23)24)17-20-8-2-9-21-17/h2,4-9,15-16H,1,3,10-12H2/t15-,16+/m0/s1
InChIKeyCMQHNBASSJKIIW-JKSUJKDBSA-N
XLogP2.26
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-pyrimidin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-pyrimidin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 42211425) is (3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-pyrimidin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-pyrimidin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-pyrimidin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is O=C1O[C@@H]2CN(c3ncccn3)C[C@@H]2N1CCCc1ccc(F)cc1.
What is the InChIKey of (3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-pyrimidin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is CMQHNBASSJKIIW-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H19FN4O2/c19-14-6-4-13(5-7-14)3-1-10-23-15-11-22(12-16(15)25-18(23)24)17-20-8-2-9-21-17/h2,4-9,15-16H,1,3,10-12H2/t15-,16+/m0/s1.
What are the key properties of (3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-pyrimidin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-pyrimidin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 342.37 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-pyrimidin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 42211425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).