6-(4-benzylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione

C22H21F3N4O2 — CID 3242476

IUPAC6-(4-benzylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(N2CCN(Cc3ccccc3)CC2)[nH]c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H21F3N4O2/c23-22(24,25)17-7-4-8-18(13-17)29-20(30)14-19(26-21(29)31)28-11-9-27(10-12-28)15-16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2,(H,26,31)
InChIKeyWISGUJCLYGCHLT-UHFFFAOYSA-N
MW430.43 g/mol
LogP2.87
Rot. Bonds4

About 6-(4-benzylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione

6-(4-benzylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione (PubChem CID 3242476) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(4-benzylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione
PubChem CID3242476
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name6-(4-benzylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(N2CCN(Cc3ccccc3)CC2)[nH]c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H21F3N4O2/c23-22(24,25)17-7-4-8-18(13-17)29-20(30)14-19(26-21(29)31)28-11-9-27(10-12-28)15-16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2,(H,26,31)
InChIKeyWISGUJCLYGCHLT-UHFFFAOYSA-N
XLogP2.87
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(4-benzylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione (CID 3242476) is 6-(4-benzylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(4-benzylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione is O=c1cc(N2CCN(Cc3ccccc3)CC2)[nH]c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-(4-benzylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione?
The InChIKey is WISGUJCLYGCHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c23-22(24,25)17-7-4-8-18(13-17)29-20(30)14-19(26-21(29)31)28-11-9-27(10-12-28)15-16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2,(H,26,31).
What are the key properties of 6-(4-benzylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione?
6-(4-benzylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione has a molecular weight of 430.43 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 3242476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).