4-acetyl-2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]benzonitrile

C20H23N5O2 — CID 133457720

IUPAC4-acetyl-2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]benzonitrile
SMILESCCOc1cc(C)nc(N2CCN(c3cc(C(C)=O)ccc3C#N)CC2)n1
InChIInChI=1S/C20H23N5O2/c1-4-27-19-11-14(2)22-20(23-19)25-9-7-24(8-10-25)18-12-16(15(3)26)5-6-17(18)13-21/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeyNCFMHKKJGTZPHX-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.58
Rot. Bonds5

About 4-acetyl-2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]benzonitrile

4-acetyl-2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]benzonitrile (PubChem CID 133457720) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 4-acetyl-2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]benzonitrile
PubChem CID133457720
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name4-acetyl-2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]benzonitrile
SMILESCCOc1cc(C)nc(N2CCN(c3cc(C(C)=O)ccc3C#N)CC2)n1
InChIInChI=1S/C20H23N5O2/c1-4-27-19-11-14(2)22-20(23-19)25-9-7-24(8-10-25)18-12-16(15(3)26)5-6-17(18)13-21/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeyNCFMHKKJGTZPHX-UHFFFAOYSA-N
XLogP2.58
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 6-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133455882
3-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]benzoic acid
CID 122029027
4-acetyl-2-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile
CID 133466286
4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile
CID 133456181
1-(4-ethoxy-6-methylpyrimidin-2-yl)piperidin-4-ol
CID 3228712
[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone
CID 86905482
2-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]acetamide
CID 133466533
4-acetyl-2-[4-(2-hydroxybutyl)piperazin-1-yl]benzonitrile
CID 133458273
4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile
CID 133465815
2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]-4-ethoxy-6-methylpyrimidine
CID 133379177
2-[4-(5-acetyl-2-cyanophenyl)piperazin-1-yl]-N-methylacetamide
CID 133442097
3-amino-1-(4-ethoxy-6-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid
CID 107325390

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]benzonitrile?
The IUPAC name of 4-acetyl-2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]benzonitrile (CID 133457720) is 4-acetyl-2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-acetyl-2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]benzonitrile is CCOc1cc(C)nc(N2CCN(c3cc(C(C)=O)ccc3C#N)CC2)n1.
What is the InChIKey of 4-acetyl-2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]benzonitrile?
The InChIKey is NCFMHKKJGTZPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-4-27-19-11-14(2)22-20(23-19)25-9-7-24(8-10-25)18-12-16(15(3)26)5-6-17(18)13-21/h5-6,11-12H,4,7-10H2,1-3H3.
What are the key properties of 4-acetyl-2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]benzonitrile?
4-acetyl-2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]benzonitrile has a molecular weight of 365.44 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133457720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).