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

C16H19FN4O2 — CID 7080707

IUPAC3-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-1H-pyrimidine-2,4-dione
SMILESCN1CCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC1
InChIInChI=1S/C16H19FN4O2/c1-19-6-8-20(9-7-19)14-10-15(22)21(16(23)18-14)11-12-2-4-13(17)5-3-12/h2-5,10H,6-9,11H2,1H3,(H,18,23)
InChIKeyFESXEPQLEPYLGZ-UHFFFAOYSA-N
MW318.35 g/mol
LogP0.48
Rot. Bonds3

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

3-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-1H-pyrimidine-2,4-dione (PubChem CID 7080707) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-1H-pyrimidine-2,4-dione
PubChem CID7080707
Molecular FormulaC16H19FN4O2
Molecular Weight318.35 g/mol
Exact Mass318.15
IUPAC Name3-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-1H-pyrimidine-2,4-dione
SMILESCN1CCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC1
InChIInChI=1S/C16H19FN4O2/c1-19-6-8-20(9-7-19)14-10-15(22)21(16(23)18-14)11-12-2-4-13(17)5-3-12/h2-5,10H,6-9,11H2,1H3,(H,18,23)
InChIKeyFESXEPQLEPYLGZ-UHFFFAOYSA-N
XLogP0.48
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 50.48
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-methylpiperazin-1-yl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-1H-pyrimidine-2,4-dione (CID 7080707) is 3-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-1H-pyrimidine-2,4-dione is CN1CCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-1H-pyrimidine-2,4-dione?
The InChIKey is FESXEPQLEPYLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2/c1-19-6-8-20(9-7-19)14-10-15(22)21(16(23)18-14)11-12-2-4-13(17)5-3-12/h2-5,10H,6-9,11H2,1H3,(H,18,23).
What are the key properties of 3-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-1H-pyrimidine-2,4-dione?
3-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-1H-pyrimidine-2,4-dione has a molecular weight of 318.35 g/mol, XLogP of 0.48, 3 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-methylpiperazin-1-yl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 7080707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).