6-[4-[2-[2-(4-bromobenzoyl)phenoxy]ethyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione

C25H27BrN4O4 — CID 19012062

IUPAC6-[4-[2-[2-(4-bromobenzoyl)phenoxy]ethyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N2CCN(CCOc3ccccc3C(=O)c3ccc(Br)cc3)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C25H27BrN4O4/c1-27-22(17-23(31)28(2)25(27)33)30-13-11-29(12-14-30)15-16-34-21-6-4-3-5-20(21)24(32)18-7-9-19(26)10-8-18/h3-10,17H,11-16H2,1-2H3
InChIKeyWIAWWWBIEAGOMT-UHFFFAOYSA-N
MW527.42 g/mol
LogP2.28
Rot. Bonds7

About 6-[4-[2-[2-(4-bromobenzoyl)phenoxy]ethyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione

6-[4-[2-[2-(4-bromobenzoyl)phenoxy]ethyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 19012062) has the molecular formula C25H27BrN4O4 and a molecular weight of 527.42 g/mol. Its IUPAC name is 6-[4-[2-[2-(4-bromobenzoyl)phenoxy]ethyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-[2-[2-(4-bromobenzoyl)phenoxy]ethyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID19012062
Molecular FormulaC25H27BrN4O4
Molecular Weight527.42 g/mol
Exact Mass526.12
IUPAC Name6-[4-[2-[2-(4-bromobenzoyl)phenoxy]ethyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N2CCN(CCOc3ccccc3C(=O)c3ccc(Br)cc3)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C25H27BrN4O4/c1-27-22(17-23(31)28(2)25(27)33)30-13-11-29(12-14-30)15-16-34-21-6-4-3-5-20(21)24(32)18-7-9-19(26)10-8-18/h3-10,17H,11-16H2,1-2H3
InChIKeyWIAWWWBIEAGOMT-UHFFFAOYSA-N
XLogP2.28
TPSA76.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.42
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[2-(4-bromobenzoyl)phenoxy]ethyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-[4-[2-[2-(4-bromobenzoyl)phenoxy]ethyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione (CID 19012062) is 6-[4-[2-[2-(4-bromobenzoyl)phenoxy]ethyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-[2-[2-(4-bromobenzoyl)phenoxy]ethyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-[4-[2-[2-(4-bromobenzoyl)phenoxy]ethyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione is Cn1c(N2CCN(CCOc3ccccc3C(=O)c3ccc(Br)cc3)CC2)cc(=O)n(C)c1=O.
What is the InChIKey of 6-[4-[2-[2-(4-bromobenzoyl)phenoxy]ethyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is WIAWWWBIEAGOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O4/c1-27-22(17-23(31)28(2)25(27)33)30-13-11-29(12-14-30)15-16-34-21-6-4-3-5-20(21)24(32)18-7-9-19(26)10-8-18/h3-10,17H,11-16H2,1-2H3.
What are the key properties of 6-[4-[2-[2-(4-bromobenzoyl)phenoxy]ethyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione?
6-[4-[2-[2-(4-bromobenzoyl)phenoxy]ethyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 527.42 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[2-(4-bromobenzoyl)phenoxy]ethyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 19012062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).