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

C20H23FN4O2 — CID 26393699

IUPAC(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCc1cc(C)nc(N2C[C@H]3OC(=O)N(CCCc4ccc(F)cc4)[C@H]3C2)n1
InChIInChI=1S/C20H23FN4O2/c1-13-10-14(2)23-19(22-13)24-11-17-18(12-24)27-20(26)25(17)9-3-4-15-5-7-16(21)8-6-15/h5-8,10,17-18H,3-4,9,11-12H2,1-2H3/t17-,18+/m0/s1
InChIKeyQAUHRIWLKPNXJE-ZWKOTPCHSA-N
MW370.43 g/mol
LogP2.87
Rot. Bonds5

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

(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 26393699) has the molecular formula C20H23FN4O2 and a molecular weight of 370.43 g/mol. Its IUPAC name is (3aS,6aR)-5-(4,6-dimethylpyrimidin-2-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-(4,6-dimethylpyrimidin-2-yl)-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID26393699
Molecular FormulaC20H23FN4O2
Molecular Weight370.43 g/mol
Exact Mass370.18
IUPAC Name(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCc1cc(C)nc(N2C[C@H]3OC(=O)N(CCCc4ccc(F)cc4)[C@H]3C2)n1
InChIInChI=1S/C20H23FN4O2/c1-13-10-14(2)23-19(22-13)24-11-17-18(12-24)27-20(26)25(17)9-3-4-15-5-7-16(21)8-6-15/h5-8,10,17-18H,3-4,9,11-12H2,1-2H3/t17-,18+/m0/s1
InChIKeyQAUHRIWLKPNXJE-ZWKOTPCHSA-N
XLogP2.87
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-5-(4,6-dimethylpyrimidin-2-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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Related Compounds

(4S)-3-[6-methyl-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89490074
Ethyl 4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 2984850
(3aS*,6aR*)-5-(4,6-dimethyl-2-pyrimidinyl)-3-[2-(4-fluorophenyl)ethyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 25282836
(3aS*,6aR*)-3-[2-(3-chlorophenyl)ethyl]-5-(4,6-dimethyl-2-pyrimidinyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 26401987
(3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-pyridin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 28072185
(3aS*,6aR*)-3-[2-(4-fluorophenyl)ethyl]-5-(2-pyrimidinyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 42210167
(3aS*,6aR*)-3-[3-(4-fluorophenyl)propyl]-5-(2-pyrimidinyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 42211425
Sdccgsbi-0115202.P001
CID 26409503
Ethyl 4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 2989377
Ethyl 4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 3533831
(3aS*,6aR*)-5-(2-amino-6-methyl-4-pyrimidinyl)-3-[3-(4-fluorophenyl)propyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 25377344
3-((4,6-dimethylpyrimidin-2-yl)oxy)-N-(2-(trifluoromethyl)phenyl)pyrrolidine-1-carboxamide
CID 119100351

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(4,6-dimethylpyrimidin-2-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-(4,6-dimethylpyrimidin-2-yl)-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 26393699) is (3aS,6aR)-5-(4,6-dimethylpyrimidin-2-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-(4,6-dimethylpyrimidin-2-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-(4,6-dimethylpyrimidin-2-yl)-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is Cc1cc(C)nc(N2C[C@H]3OC(=O)N(CCCc4ccc(F)cc4)[C@H]3C2)n1.
What is the InChIKey of (3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is QAUHRIWLKPNXJE-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H23FN4O2/c1-13-10-14(2)23-19(22-13)24-11-17-18(12-24)27-20(26)25(17)9-3-4-15-5-7-16(21)8-6-15/h5-8,10,17-18H,3-4,9,11-12H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 370.43 g/mol, XLogP of 2.87, 5 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-[3-(4-fluorophenyl)propyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 26393699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).