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

C23H31FN4O — CID 110088508

IUPACN,N-diethyl-2-[2-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
SMILESCCN(CC)C(=O)Cc1c(C)nc(C2CCN(Cc3cccc(F)c3)C2)nc1C
InChIInChI=1S/C23H31FN4O/c1-5-28(6-2)22(29)13-21-16(3)25-23(26-17(21)4)19-10-11-27(15-19)14-18-8-7-9-20(24)12-18/h7-9,12,19H,5-6,10-11,13-15H2,1-4H3
InChIKeyDQLHULWJYLQYQI-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.63
Rot. Bonds7

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

N,N-diethyl-2-[2-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide (PubChem CID 110088508) has the molecular formula C23H31FN4O and a molecular weight of 398.53 g/mol. Its IUPAC name is N,N-diethyl-2-[2-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[2-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
PubChem CID110088508
Molecular FormulaC23H31FN4O
Molecular Weight398.53 g/mol
Exact Mass398.25
IUPAC NameN,N-diethyl-2-[2-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
SMILESCCN(CC)C(=O)Cc1c(C)nc(C2CCN(Cc3cccc(F)c3)C2)nc1C
InChIInChI=1S/C23H31FN4O/c1-5-28(6-2)22(29)13-21-16(3)25-23(26-17(21)4)19-10-11-27(15-19)14-18-8-7-9-20(24)12-18/h7-9,12,19H,5-6,10-11,13-15H2,1-4H3
InChIKeyDQLHULWJYLQYQI-UHFFFAOYSA-N
XLogP3.63
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-dimethylacetamide
CID 124994147
2-[2-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide
CID 124983234
2-[2-[(3R)-1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-diethylacetamide
CID 124978021
N-cyclohexyl-2-[2-[1-[(3-fluorophenyl)methyl]piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 110083373
2-[2-[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-dimethylacetamide
CID 124960473
6-ethyl-2-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110238067
N-cyclopropyl-2-[2-[(3R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 124987605
2-[4,6-dimethyl-2-[1-[2-(4-methylphenyl)acetyl]piperidin-3-yl]pyrimidin-5-yl]-N,N-diethylacetamide
CID 110083387
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
2-[2-[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 125006080

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[2-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[2-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide (CID 110088508) is N,N-diethyl-2-[2-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[2-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[2-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide is CCN(CC)C(=O)Cc1c(C)nc(C2CCN(Cc3cccc(F)c3)C2)nc1C.
What is the InChIKey of N,N-diethyl-2-[2-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide?
The InChIKey is DQLHULWJYLQYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O/c1-5-28(6-2)22(29)13-21-16(3)25-23(26-17(21)4)19-10-11-27(15-19)14-18-8-7-9-20(24)12-18/h7-9,12,19H,5-6,10-11,13-15H2,1-4H3.
What are the key properties of N,N-diethyl-2-[2-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide?
N,N-diethyl-2-[2-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide has a molecular weight of 398.53 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[2-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide is sourced from PubChem (CID 110088508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).