2-[2-[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-dimethylacetamide

C21H27FN4O — CID 124994147

IUPAC2-[2-[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-dimethylacetamide
SMILESCc1nc([C@@H]2CCN(Cc3cccc(F)c3)C2)nc(C)c1CC(=O)N(C)C
InChIInChI=1S/C21H27FN4O/c1-14-19(11-20(27)25(3)4)15(2)24-21(23-14)17-8-9-26(13-17)12-16-6-5-7-18(22)10-16/h5-7,10,17H,8-9,11-13H2,1-4H3/t17-/m1/s1
InChIKeyQCTUYVKYDBQENI-QGZVFWFLSA-N
MW370.47 g/mol
LogP2.85
Rot. Bonds5

About 2-[2-[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-dimethylacetamide

2-[2-[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-dimethylacetamide (PubChem CID 124994147) has the molecular formula C21H27FN4O and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-[2-[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[2-[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-dimethylacetamide
PubChem CID124994147
Molecular FormulaC21H27FN4O
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC Name2-[2-[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-dimethylacetamide
SMILESCc1nc([C@@H]2CCN(Cc3cccc(F)c3)C2)nc(C)c1CC(=O)N(C)C
InChIInChI=1S/C21H27FN4O/c1-14-19(11-20(27)25(3)4)15(2)24-21(23-14)17-8-9-26(13-17)12-16-6-5-7-18(22)10-16/h5-7,10,17H,8-9,11-13H2,1-4H3/t17-/m1/s1
InChIKeyQCTUYVKYDBQENI-QGZVFWFLSA-N
XLogP2.85
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-2-[2-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 110088508
2-[2-[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-dimethylacetamide
CID 124960473
N-cyclohexyl-2-[2-[1-[(3-fluorophenyl)methyl]piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 110083373
2-[2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide
CID 124983234
N-cyclopropyl-2-[2-[(3R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 124987605
6-ethyl-2-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110238067
2-[4-[6-[(3-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-N,N-dimethylacetamide
CID 95809871
2-[2-[(3R)-1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide
CID 124978021
(3S)-N-[2-(dimethylamino)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 94816306
1-[(3-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 175878823
2-[2-[(3S)-1-benzylpiperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-1-piperidin-1-ylethanone
CID 124980298
2-[2-[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide
CID 110088408

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[2-[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-dimethylacetamide (CID 124994147) is 2-[2-[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[2-[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[2-[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-dimethylacetamide is Cc1nc([C@@H]2CCN(Cc3cccc(F)c3)C2)nc(C)c1CC(=O)N(C)C.
What is the InChIKey of 2-[2-[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-dimethylacetamide?
The InChIKey is QCTUYVKYDBQENI-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H27FN4O/c1-14-19(11-20(27)25(3)4)15(2)24-21(23-14)17-8-9-26(13-17)12-16-6-5-7-18(22)10-16/h5-7,10,17H,8-9,11-13H2,1-4H3/t17-/m1/s1.
What are the key properties of 2-[2-[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-dimethylacetamide?
2-[2-[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-dimethylacetamide has a molecular weight of 370.47 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 124994147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).