1-(3-methoxyphenyl)-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one

C21H24N6O2 — CID 46997091

IUPAC1-(3-methoxyphenyl)-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one
SMILESCOc1cccc(N2CCN(c3nccc(-c4c(C)nn(C)c4C)n3)CC2=O)c1
InChIInChI=1S/C21H24N6O2/c1-14-20(15(2)25(3)24-14)18-8-9-22-21(23-18)26-10-11-27(19(28)13-26)16-6-5-7-17(12-16)29-4/h5-9,12H,10-11,13H2,1-4H3
InChIKeyBAHIPAVGLSCUOU-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.36
Rot. Bonds4

About 1-(3-methoxyphenyl)-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one

1-(3-methoxyphenyl)-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one (PubChem CID 46997091) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one
PubChem CID46997091
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name1-(3-methoxyphenyl)-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one
SMILESCOc1cccc(N2CCN(c3nccc(-c4c(C)nn(C)c4C)n3)CC2=O)c1
InChIInChI=1S/C21H24N6O2/c1-14-20(15(2)25(3)24-14)18-8-9-22-21(23-18)26-10-11-27(19(28)13-26)16-6-5-7-17(12-16)29-4/h5-9,12H,10-11,13H2,1-4H3
InChIKeyBAHIPAVGLSCUOU-UHFFFAOYSA-N
XLogP2.36
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one?
The IUPAC name of 1-(3-methoxyphenyl)-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one (CID 46997091) is 1-(3-methoxyphenyl)-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one.
What is the SMILES notation for 1-(3-methoxyphenyl)-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one?
The canonical SMILES for 1-(3-methoxyphenyl)-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one is COc1cccc(N2CCN(c3nccc(-c4c(C)nn(C)c4C)n3)CC2=O)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one?
The InChIKey is BAHIPAVGLSCUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-14-20(15(2)25(3)24-14)18-8-9-22-21(23-18)26-10-11-27(19(28)13-26)16-6-5-7-17(12-16)29-4/h5-9,12H,10-11,13H2,1-4H3.
What are the key properties of 1-(3-methoxyphenyl)-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one?
1-(3-methoxyphenyl)-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one has a molecular weight of 392.46 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one is sourced from PubChem (CID 46997091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).