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

C21H20F2N4O2 — CID 7080712

IUPAC3-[(4-fluorophenyl)methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(N2CCN(c3ccc(F)cc3)CC2)[nH]c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C21H20F2N4O2/c22-16-3-1-15(2-4-16)14-27-20(28)13-19(24-21(27)29)26-11-9-25(10-12-26)18-7-5-17(23)6-8-18/h1-8,13H,9-12,14H2,(H,24,29)
InChIKeyWRVUNOPYIDMXFN-UHFFFAOYSA-N
MW398.41 g/mol
LogP2.19
Rot. Bonds4

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

3-[(4-fluorophenyl)methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrimidine-2,4-dione (PubChem CID 7080712) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrimidine-2,4-dione
PubChem CID7080712
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name3-[(4-fluorophenyl)methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(N2CCN(c3ccc(F)cc3)CC2)[nH]c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C21H20F2N4O2/c22-16-3-1-15(2-4-16)14-27-20(28)13-19(24-21(27)29)26-11-9-25(10-12-26)18-7-5-17(23)6-8-18/h1-8,13H,9-12,14H2,(H,24,29)
InChIKeyWRVUNOPYIDMXFN-UHFFFAOYSA-N
XLogP2.19
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrimidine-2,4-dione (CID 7080712) is 3-[(4-fluorophenyl)methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrimidine-2,4-dione is O=c1cc(N2CCN(c3ccc(F)cc3)CC2)[nH]c(=O)n1Cc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is WRVUNOPYIDMXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c22-16-3-1-15(2-4-16)14-27-20(28)13-19(24-21(27)29)26-11-9-25(10-12-26)18-7-5-17(23)6-8-18/h1-8,13H,9-12,14H2,(H,24,29).
What are the key properties of 3-[(4-fluorophenyl)methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrimidine-2,4-dione?
3-[(4-fluorophenyl)methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 398.41 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 7080712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).