1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-1-one

C20H25ClN4O — CID 46131261

IUPAC1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2nc(C)nc(C)c2Cc2ccccc2Cl)CC1
InChIInChI=1S/C20H25ClN4O/c1-4-19(26)24-9-11-25(12-10-24)20-17(14(2)22-15(3)23-20)13-16-7-5-6-8-18(16)21/h5-8H,4,9-13H2,1-3H3
InChIKeyJEFDBNQNOGCVCZ-UHFFFAOYSA-N
MW372.90 g/mol
LogP3.40
Rot. Bonds4

About 1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-1-one

1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 46131261) has the molecular formula C20H25ClN4O and a molecular weight of 372.90 g/mol. Its IUPAC name is 1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID46131261
Molecular FormulaC20H25ClN4O
Molecular Weight372.90 g/mol
Exact Mass372.17
IUPAC Name1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2nc(C)nc(C)c2Cc2ccccc2Cl)CC1
InChIInChI=1S/C20H25ClN4O/c1-4-19(26)24-9-11-25(12-10-24)20-17(14(2)22-15(3)23-20)13-16-7-5-6-8-18(16)21/h5-8H,4,9-13H2,1-3H3
InChIKeyJEFDBNQNOGCVCZ-UHFFFAOYSA-N
XLogP3.40
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-4-(2-chlorophenyl)-N-ethylquinazoline-2-carboxamide
CID 86276128
4-(4-Chlorophenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 25129527
4-(3-Chlorophenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 25129528
ER-176
CID 57521383
N-butan-2-yl-4-(2-chlorophenyl)-N-methylquinazoline-2-carboxamide
CID 57522829
4-Chloro-2-(4-methyl-piperazin-1-yl)-6-p-tolyl-pyrimidine
CID 10685817
2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide
CID 24791407
6-(2-Chlorophenyl)-5-(4-chlorophenyl)-2-(4-pivaloylpiperazin-1-yl)nicotinonitrile
CID 44440998
N-[(2S)-butan-2-yl]-4-(2-chlorophenyl)-N-methylquinazoline-2-carboxamide
CID 57521382
4-(2-chlorophenyl)-N-methyl-N-(2-methylpropyl)quinazoline-2-carboxamide
CID 57522830
4-(2-chlorophenyl)-N-methyl-N-propan-2-ylquinazoline-2-carboxamide
CID 57522831
4-(2-chlorophenyl)-N,N-dihexylquinazoline-2-carboxamide
CID 57522832

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 46131261) is 1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2nc(C)nc(C)c2Cc2ccccc2Cl)CC1.
What is the InChIKey of 1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is JEFDBNQNOGCVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O/c1-4-19(26)24-9-11-25(12-10-24)20-17(14(2)22-15(3)23-20)13-16-7-5-6-8-18(16)21/h5-8H,4,9-13H2,1-3H3.
What are the key properties of 1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-1-one?
1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 372.90 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 46131261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).