3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(methoxymethyl)-2-morpholin-4-ylpyrimidin-4-one

C22H28FN5O4 — CID 51363384

IUPAC3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(methoxymethyl)-2-morpholin-4-ylpyrimidin-4-one
SMILESCOCc1cc(=O)n(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(N2CCOCC2)n1
InChIInChI=1S/C22H28FN5O4/c1-31-16-18-14-20(29)28(22(24-18)27-10-12-32-13-11-27)15-21(30)26-8-6-25(7-9-26)19-4-2-17(23)3-5-19/h2-5,14H,6-13,15-16H2,1H3
InChIKeySLBHAIBVWMOSBE-UHFFFAOYSA-N
MW445.50 g/mol
LogP0.71
Rot. Bonds6

About 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(methoxymethyl)-2-morpholin-4-ylpyrimidin-4-one

3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(methoxymethyl)-2-morpholin-4-ylpyrimidin-4-one (PubChem CID 51363384) has the molecular formula C22H28FN5O4 and a molecular weight of 445.50 g/mol. Its IUPAC name is 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(methoxymethyl)-2-morpholin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(methoxymethyl)-2-morpholin-4-ylpyrimidin-4-one
PubChem CID51363384
Molecular FormulaC22H28FN5O4
Molecular Weight445.50 g/mol
Exact Mass445.21
IUPAC Name3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(methoxymethyl)-2-morpholin-4-ylpyrimidin-4-one
SMILESCOCc1cc(=O)n(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(N2CCOCC2)n1
InChIInChI=1S/C22H28FN5O4/c1-31-16-18-14-20(29)28(22(24-18)27-10-12-32-13-11-27)15-21(30)26-8-6-25(7-9-26)19-4-2-17(23)3-5-19/h2-5,14H,6-13,15-16H2,1H3
InChIKeySLBHAIBVWMOSBE-UHFFFAOYSA-N
XLogP0.71
TPSA80.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(methoxymethyl)-2-morpholin-4-ylpyrimidin-4-one?
The IUPAC name of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(methoxymethyl)-2-morpholin-4-ylpyrimidin-4-one (CID 51363384) is 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(methoxymethyl)-2-morpholin-4-ylpyrimidin-4-one.
What is the SMILES notation for 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(methoxymethyl)-2-morpholin-4-ylpyrimidin-4-one?
The canonical SMILES for 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(methoxymethyl)-2-morpholin-4-ylpyrimidin-4-one is COCc1cc(=O)n(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(N2CCOCC2)n1.
What is the InChIKey of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(methoxymethyl)-2-morpholin-4-ylpyrimidin-4-one?
The InChIKey is SLBHAIBVWMOSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O4/c1-31-16-18-14-20(29)28(22(24-18)27-10-12-32-13-11-27)15-21(30)26-8-6-25(7-9-26)19-4-2-17(23)3-5-19/h2-5,14H,6-13,15-16H2,1H3.
What are the key properties of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(methoxymethyl)-2-morpholin-4-ylpyrimidin-4-one?
3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(methoxymethyl)-2-morpholin-4-ylpyrimidin-4-one has a molecular weight of 445.50 g/mol, XLogP of 0.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(methoxymethyl)-2-morpholin-4-ylpyrimidin-4-one is sourced from PubChem (CID 51363384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).