1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one

C13H16F3N3O2 — CID 129356492

IUPAC1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCc1cc(C)nc(O[C@@H]2CCN(C(=O)CC(F)(F)F)C2)n1
InChIInChI=1S/C13H16F3N3O2/c1-8-5-9(2)18-12(17-8)21-10-3-4-19(7-10)11(20)6-13(14,15)16/h5,10H,3-4,6-7H2,1-2H3/t10-/m1/s1
InChIKeyZIDQBUQQJYOHDG-SNVBAGLBSA-N
MW303.28 g/mol
LogP2.03
Rot. Bonds3

About 1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one

1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 129356492) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID129356492
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCc1cc(C)nc(O[C@@H]2CCN(C(=O)CC(F)(F)F)C2)n1
InChIInChI=1S/C13H16F3N3O2/c1-8-5-9(2)18-12(17-8)21-10-3-4-19(7-10)11(20)6-13(14,15)16/h5,10H,3-4,6-7H2,1-2H3/t10-/m1/s1
InChIKeyZIDQBUQQJYOHDG-SNVBAGLBSA-N
XLogP2.03
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one with MolForge

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Related Compounds

2-ethoxy-N-(2-(4-methyl-6-(trifluoromethyl)pyrimidin-2-yl)ethyl)acetamide
CID 71796940
4,6-Dimethyl-2-((1-((3,3,3-trifluoropropyl)sulfonyl)pyrrolidin-3-yl)oxy)pyrimidine
CID 119100370
N-ethyl-N-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]acetamide
CID 139386208
2-[3-(Difluoromethoxy)pyrrolidin-1-yl]-4-methyl-6-propan-2-ylpyrimidine
CID 178716551
Butyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]acetate
CID 22295010
Butyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]propanoate
CID 22295213
Butyl 2-[(4,6-dimethylpyrimidin-2-yl)-(2,2,2-trifluoroacetyl)amino]butanoate
CID 22295434
2-[4-(3-Ethoxypropanoyl)-1-piperazinyl]-4-methyl-6-(trifluoromethyl)pyrimidine
CID 70725540
3-[(4,6-Dimethylpyrimidin-2-yl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 86780402
2-hydroxy-1-[(2S)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95830111
2-hydroxy-1-[(2R)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95830112
(3R)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 97856258

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one (CID 129356492) is 1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one is Cc1cc(C)nc(O[C@@H]2CCN(C(=O)CC(F)(F)F)C2)n1.
What is the InChIKey of 1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is ZIDQBUQQJYOHDG-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-8-5-9(2)18-12(17-8)21-10-3-4-19(7-10)11(20)6-13(14,15)16/h5,10H,3-4,6-7H2,1-2H3/t10-/m1/s1.
What are the key properties of 1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 303.28 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 129356492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).