[4-(4-chlorophenyl)phenyl]-[(2S)-2-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone

C22H21ClN4O — CID 15950992

IUPAC[4-(4-chlorophenyl)phenyl]-[(2S)-2-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(c2ncccn2)CCN1C(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H21ClN4O/c1-16-15-26(22-24-11-2-12-25-22)13-14-27(16)21(28)19-5-3-17(4-6-19)18-7-9-20(23)10-8-18/h2-12,16H,13-15H2,1H3/t16-/m0/s1
InChIKeyBYEFJGPFPNMSBM-INIZCTEOSA-N
MW392.89 g/mol
LogP4.15
Rot. Bonds3

About [4-(4-chlorophenyl)phenyl]-[(2S)-2-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone

[4-(4-chlorophenyl)phenyl]-[(2S)-2-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone (PubChem CID 15950992) has the molecular formula C22H21ClN4O and a molecular weight of 392.89 g/mol. Its IUPAC name is [4-(4-chlorophenyl)phenyl]-[(2S)-2-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)phenyl]-[(2S)-2-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone
PubChem CID15950992
Molecular FormulaC22H21ClN4O
Molecular Weight392.89 g/mol
Exact Mass392.14
IUPAC Name[4-(4-chlorophenyl)phenyl]-[(2S)-2-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(c2ncccn2)CCN1C(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H21ClN4O/c1-16-15-26(22-24-11-2-12-25-22)13-14-27(16)21(28)19-5-3-17(4-6-19)18-7-9-20(23)10-8-18/h2-12,16H,13-15H2,1H3/t16-/m0/s1
InChIKeyBYEFJGPFPNMSBM-INIZCTEOSA-N
XLogP4.15
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)phenyl]-[(2S)-2-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone?
The IUPAC name of [4-(4-chlorophenyl)phenyl]-[(2S)-2-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone (CID 15950992) is [4-(4-chlorophenyl)phenyl]-[(2S)-2-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-(4-chlorophenyl)phenyl]-[(2S)-2-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone?
The canonical SMILES for [4-(4-chlorophenyl)phenyl]-[(2S)-2-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone is C[C@H]1CN(c2ncccn2)CCN1C(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-(4-chlorophenyl)phenyl]-[(2S)-2-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone?
The InChIKey is BYEFJGPFPNMSBM-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21ClN4O/c1-16-15-26(22-24-11-2-12-25-22)13-14-27(16)21(28)19-5-3-17(4-6-19)18-7-9-20(23)10-8-18/h2-12,16H,13-15H2,1H3/t16-/m0/s1.
What are the key properties of [4-(4-chlorophenyl)phenyl]-[(2S)-2-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone?
[4-(4-chlorophenyl)phenyl]-[(2S)-2-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone has a molecular weight of 392.89 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)phenyl]-[(2S)-2-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone is sourced from PubChem (CID 15950992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).