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

C21H23FN6O — CID 46996433

IUPAC1-[(3-fluorophenyl)methyl]-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one
SMILESCc1nn(C)c(C)c1-c1ccnc(N2CCN(Cc3cccc(F)c3)C(=O)C2)n1
InChIInChI=1S/C21H23FN6O/c1-14-20(15(2)26(3)25-14)18-7-8-23-21(24-18)28-10-9-27(19(29)13-28)12-16-5-4-6-17(22)11-16/h4-8,11H,9-10,12-13H2,1-3H3
InChIKeyOCFSOIGUKJJRDW-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.48
Rot. Bonds4

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

1-[(3-fluorophenyl)methyl]-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one (PubChem CID 46996433) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one
PubChem CID46996433
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name1-[(3-fluorophenyl)methyl]-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one
SMILESCc1nn(C)c(C)c1-c1ccnc(N2CCN(Cc3cccc(F)c3)C(=O)C2)n1
InChIInChI=1S/C21H23FN6O/c1-14-20(15(2)26(3)25-14)18-7-8-23-21(24-18)28-10-9-27(19(29)13-28)12-16-5-4-6-17(22)11-16/h4-8,11H,9-10,12-13H2,1-3H3
InChIKeyOCFSOIGUKJJRDW-UHFFFAOYSA-N
XLogP2.48
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one (CID 46996433) is 1-[(3-fluorophenyl)methyl]-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one is Cc1nn(C)c(C)c1-c1ccnc(N2CCN(Cc3cccc(F)c3)C(=O)C2)n1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one?
The InChIKey is OCFSOIGUKJJRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O/c1-14-20(15(2)26(3)25-14)18-7-8-23-21(24-18)28-10-9-27(19(29)13-28)12-16-5-4-6-17(22)11-16/h4-8,11H,9-10,12-13H2,1-3H3.
What are the key properties of 1-[(3-fluorophenyl)methyl]-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one?
1-[(3-fluorophenyl)methyl]-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one has a molecular weight of 394.45 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one is sourced from PubChem (CID 46996433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).