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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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).