1-[4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-2-yl]-2-methylpyrimidin-5-yl]-N,N-dimethylmethanamine

C20H27FN4O — CID 110116785

IUPAC1-[4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-2-yl]-2-methylpyrimidin-5-yl]-N,N-dimethylmethanamine
SMILESCc1ncc(CN(C)C)c(C2CCCN2CCOc2ccc(F)cc2)n1
InChIInChI=1S/C20H27FN4O/c1-15-22-13-16(14-24(2)3)20(23-15)19-5-4-10-25(19)11-12-26-18-8-6-17(21)7-9-18/h6-9,13,19H,4-5,10-12,14H2,1-3H3
InChIKeyXVCGATLBJWXVKM-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.20
Rot. Bonds7

About 1-[4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-2-yl]-2-methylpyrimidin-5-yl]-N,N-dimethylmethanamine

1-[4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-2-yl]-2-methylpyrimidin-5-yl]-N,N-dimethylmethanamine (PubChem CID 110116785) has the molecular formula C20H27FN4O and a molecular weight of 358.46 g/mol. Its IUPAC name is 1-[4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-2-yl]-2-methylpyrimidin-5-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-2-yl]-2-methylpyrimidin-5-yl]-N,N-dimethylmethanamine
PubChem CID110116785
Molecular FormulaC20H27FN4O
Molecular Weight358.46 g/mol
Exact Mass358.22
IUPAC Name1-[4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-2-yl]-2-methylpyrimidin-5-yl]-N,N-dimethylmethanamine
SMILESCc1ncc(CN(C)C)c(C2CCCN2CCOc2ccc(F)cc2)n1
InChIInChI=1S/C20H27FN4O/c1-15-22-13-16(14-24(2)3)20(23-15)19-5-4-10-25(19)11-12-26-18-8-6-17(21)7-9-18/h6-9,13,19H,4-5,10-12,14H2,1-3H3
InChIKeyXVCGATLBJWXVKM-UHFFFAOYSA-N
XLogP3.20
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[1-[(2-fluoro-6-methoxyphenyl)methyl]pyrrolidin-2-yl]-2-methylpyrimidin-5-yl]-N,N-dimethylmethanamine
CID 110116819
N,N-dimethyl-1-[2-methyl-4-[(2S)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]pyrimidin-5-yl]methanamine
CID 124969108
2-[2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-N-methylacetamide
CID 110116753
N,N-dimethyl-1-[2-methyl-4-[1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-yl]pyrimidin-5-yl]methanamine
CID 110116763
N,N-dimethyl-1-[2-methyl-4-[1-(6-methyl-2-pyridinyl)pyrrolidin-2-yl]pyrimidin-5-yl]methanamine
CID 110116781
1-[4-[(2R)-1-cyclopentylsulfonylpyrrolidin-2-yl]-2-methylpyrimidin-5-yl]-N,N-dimethylmethanamine
CID 124958910
1-[2-(4-fluorophenoxy)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681408
1-[2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-3-yloxyethanone
CID 110116795
5-[1-[2-(4-fluorophenoxy)ethyl]piperidin-2-yl]-3-(methoxymethyl)-1,2,4-oxadiazole
CID 53191887
[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 124957607
1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 125014018
(2S)-2-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine
CID 94616401

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-2-yl]-2-methylpyrimidin-5-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-2-yl]-2-methylpyrimidin-5-yl]-N,N-dimethylmethanamine (CID 110116785) is 1-[4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-2-yl]-2-methylpyrimidin-5-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-2-yl]-2-methylpyrimidin-5-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-2-yl]-2-methylpyrimidin-5-yl]-N,N-dimethylmethanamine is Cc1ncc(CN(C)C)c(C2CCCN2CCOc2ccc(F)cc2)n1.
What is the InChIKey of 1-[4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-2-yl]-2-methylpyrimidin-5-yl]-N,N-dimethylmethanamine?
The InChIKey is XVCGATLBJWXVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O/c1-15-22-13-16(14-24(2)3)20(23-15)19-5-4-10-25(19)11-12-26-18-8-6-17(21)7-9-18/h6-9,13,19H,4-5,10-12,14H2,1-3H3.
What are the key properties of 1-[4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-2-yl]-2-methylpyrimidin-5-yl]-N,N-dimethylmethanamine?
1-[4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-2-yl]-2-methylpyrimidin-5-yl]-N,N-dimethylmethanamine has a molecular weight of 358.46 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-2-yl]-2-methylpyrimidin-5-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 110116785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).