2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide

C21H25ClFN5O2 — CID 24791407

IUPAC2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide
SMILESCc1cc(C)nc(CCNC(=O)CC2C(=O)NCCN2Cc2ccc(F)cc2Cl)n1
InChIInChI=1S/C21H25ClFN5O2/c1-13-9-14(2)27-19(26-13)5-6-24-20(29)11-18-21(30)25-7-8-28(18)12-15-3-4-16(23)10-17(15)22/h3-4,9-10,18H,5-8,11-12H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyWNRFUKPCSXASEJ-UHFFFAOYSA-N
MW433.92 g/mol
LogP1.94
Rot. Bonds7

About 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide

2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide (PubChem CID 24791407) has the molecular formula C21H25ClFN5O2 and a molecular weight of 433.92 g/mol. Its IUPAC name is 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide
PubChem CID24791407
Molecular FormulaC21H25ClFN5O2
Molecular Weight433.92 g/mol
Exact Mass433.17
IUPAC Name2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide
SMILESCc1cc(C)nc(CCNC(=O)CC2C(=O)NCCN2Cc2ccc(F)cc2Cl)n1
InChIInChI=1S/C21H25ClFN5O2/c1-13-9-14(2)27-19(26-13)5-6-24-20(29)11-18-21(30)25-7-8-28(18)12-15-3-4-16(23)10-17(15)22/h3-4,9-10,18H,5-8,11-12H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyWNRFUKPCSXASEJ-UHFFFAOYSA-N
XLogP1.94
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5-{6-[2-(2-chloro-6-fluoro-phenyl)-ethylamino]-2-methoxy-pyrimidin-4-yl}-2-oxo-2H-pyridin-1-yl)-acetic acid methyl ester
CID 11640888
4-[2-[[2-(4-chloro-2,5-difluorophenyl)-6-ethylpyrimidin-4-yl]amino]ethyl]-1H-pyridin-2-one
CID 59467845
N-[(1R)-2-[[5-chloro-2-(4-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide
CID 68347339
2-[2-(2-chlorophenyl)ethyl-methylamino]-N-(cyclopropylmethyl)-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 150732938
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-3-carboxylic acid [2-(4-fluoro-phenyl)-ethyl]-amide
CID 647754
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-3-carboxylic acid [2-(3-fluoro-phenyl)-ethyl]-amide
CID 651412
1-(4,6-dimethylpyrimidin-2-yl)-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
CID 3224237
N-benzyl-6-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)hexanamide
CID 44409707
1-[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide
CID 44523652
(4S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-1-(6-methyl-2-pyridinyl)-2-oxoimidazolidine-4-carboxamide
CID 52943107
N-(2-chloro-6-fluorobenzyl)-N-ethyl-2-methyl-6-piperidin-4-ylpyrimidin-4-amine
CID 56703514
4-[2-[[2-(4-chloro-2,5-difluorophenyl)-6-methylpyrimidin-4-yl]amino]ethyl]-1H-pyridin-2-one
CID 70697109

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide?
The IUPAC name of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide (CID 24791407) is 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide?
The canonical SMILES for 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide is Cc1cc(C)nc(CCNC(=O)CC2C(=O)NCCN2Cc2ccc(F)cc2Cl)n1.
What is the InChIKey of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide?
The InChIKey is WNRFUKPCSXASEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN5O2/c1-13-9-14(2)27-19(26-13)5-6-24-20(29)11-18-21(30)25-7-8-28(18)12-15-3-4-16(23)10-17(15)22/h3-4,9-10,18H,5-8,11-12H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide?
2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide has a molecular weight of 433.92 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide is sourced from PubChem (CID 24791407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).