2-[3-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

C21H22FN5O2 — CID 11749787

IUPAC2-[3-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCOc1cc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCN2)ccc1F
InChIInChI=1S/C21H22FN5O2/c1-26-20(28)12-17(14-5-7-23-8-6-14)25-21(26)27-10-9-24-18(13-27)15-3-4-16(22)19(11-15)29-2/h3-8,11-12,18,24H,9-10,13H2,1-2H3
InChIKeyDXRIWFPNJGUYFB-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.14
Rot. Bonds4

About 2-[3-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

2-[3-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 11749787) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[3-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[3-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
PubChem CID11749787
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name2-[3-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCOc1cc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCN2)ccc1F
InChIInChI=1S/C21H22FN5O2/c1-26-20(28)12-17(14-5-7-23-8-6-14)25-21(26)27-10-9-24-18(13-27)15-3-4-16(22)19(11-15)29-2/h3-8,11-12,18,24H,9-10,13H2,1-2H3
InChIKeyDXRIWFPNJGUYFB-UHFFFAOYSA-N
XLogP2.14
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[3-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (CID 11749787) is 2-[3-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[3-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[3-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is COc1cc(C2CN(c3nc(-c4ccncc4)cc(=O)n3C)CCN2)ccc1F.
What is the InChIKey of 2-[3-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is DXRIWFPNJGUYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-26-20(28)12-17(14-5-7-23-8-6-14)25-21(26)27-10-9-24-18(13-27)15-3-4-16(22)19(11-15)29-2/h3-8,11-12,18,24H,9-10,13H2,1-2H3.
What are the key properties of 2-[3-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
2-[3-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 395.44 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 11749787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).