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

C22H23FN4O2 — CID 3242593

IUPAC6-(4-benzylpiperazin-1-yl)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(N2CCN(Cc3ccccc3)CC2)[nH]c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C22H23FN4O2/c23-19-8-6-18(7-9-19)16-27-21(28)14-20(24-22(27)29)26-12-10-25(11-13-26)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16H2,(H,24,29)
InChIKeyOVWKHPYEPGDWBL-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.05
Rot. Bonds5

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

6-(4-benzylpiperazin-1-yl)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione (PubChem CID 3242593) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(4-benzylpiperazin-1-yl)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
PubChem CID3242593
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name6-(4-benzylpiperazin-1-yl)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(N2CCN(Cc3ccccc3)CC2)[nH]c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C22H23FN4O2/c23-19-8-6-18(7-9-19)16-27-21(28)14-20(24-22(27)29)26-12-10-25(11-13-26)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16H2,(H,24,29)
InChIKeyOVWKHPYEPGDWBL-UHFFFAOYSA-N
XLogP2.05
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.05
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-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(4-benzylpiperazin-1-yl)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione (CID 3242593) is 6-(4-benzylpiperazin-1-yl)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(4-benzylpiperazin-1-yl)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione is O=c1cc(N2CCN(Cc3ccccc3)CC2)[nH]c(=O)n1Cc1ccc(F)cc1.
What is the InChIKey of 6-(4-benzylpiperazin-1-yl)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is OVWKHPYEPGDWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c23-19-8-6-18(7-9-19)16-27-21(28)14-20(24-22(27)29)26-12-10-25(11-13-26)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16H2,(H,24,29).
What are the key properties of 6-(4-benzylpiperazin-1-yl)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione?
6-(4-benzylpiperazin-1-yl)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 394.45 g/mol, XLogP of 2.05, 5 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-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 3242593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).