[4-(3-chlorophenyl)phenyl]-(2,6-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl)methanone

C23H23ClN4O — CID 118708997

IUPAC[4-(3-chlorophenyl)phenyl]-(2,6-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCC1CN(c2ncccn2)CC(C)N1C(=O)c1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H23ClN4O/c1-16-14-27(23-25-11-4-12-26-23)15-17(2)28(16)22(29)19-9-7-18(8-10-19)20-5-3-6-21(24)13-20/h3-13,16-17H,14-15H2,1-2H3
InChIKeyLXJODPCGTFUTQX-UHFFFAOYSA-N
MW406.92 g/mol
LogP4.54
Rot. Bonds3

About [4-(3-chlorophenyl)phenyl]-(2,6-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl)methanone

[4-(3-chlorophenyl)phenyl]-(2,6-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 118708997) has the molecular formula C23H23ClN4O and a molecular weight of 406.92 g/mol. Its IUPAC name is [4-(3-chlorophenyl)phenyl]-(2,6-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)phenyl]-(2,6-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID118708997
Molecular FormulaC23H23ClN4O
Molecular Weight406.92 g/mol
Exact Mass406.16
IUPAC Name[4-(3-chlorophenyl)phenyl]-(2,6-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCC1CN(c2ncccn2)CC(C)N1C(=O)c1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H23ClN4O/c1-16-14-27(23-25-11-4-12-26-23)15-17(2)28(16)22(29)19-9-7-18(8-10-19)20-5-3-6-21(24)13-20/h3-13,16-17H,14-15H2,1-2H3
InChIKeyLXJODPCGTFUTQX-UHFFFAOYSA-N
XLogP4.54
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)phenyl]-(2,6-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-(3-chlorophenyl)phenyl]-(2,6-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 118708997) is [4-(3-chlorophenyl)phenyl]-(2,6-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(3-chlorophenyl)phenyl]-(2,6-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(3-chlorophenyl)phenyl]-(2,6-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl)methanone is CC1CN(c2ncccn2)CC(C)N1C(=O)c1ccc(-c2cccc(Cl)c2)cc1.
What is the InChIKey of [4-(3-chlorophenyl)phenyl]-(2,6-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is LXJODPCGTFUTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O/c1-16-14-27(23-25-11-4-12-26-23)15-17(2)28(16)22(29)19-9-7-18(8-10-19)20-5-3-6-21(24)13-20/h3-13,16-17H,14-15H2,1-2H3.
What are the key properties of [4-(3-chlorophenyl)phenyl]-(2,6-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[4-(3-chlorophenyl)phenyl]-(2,6-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 406.92 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)phenyl]-(2,6-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 118708997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).