2-butoxy-1-[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone

C27H30ClN5O3 — CID 142946198

IUPAC2-butoxy-1-[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
SMILESCCCCOCC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1
InChIInChI=1S/C27H30ClN5O3/c1-2-3-18-36-19-25(34)32-14-16-33(17-15-32)26(35)21-6-10-23(11-7-21)30-27-29-13-12-24(31-27)20-4-8-22(28)9-5-20/h4-13H,2-3,14-19H2,1H3,(H,29,30,31)
InChIKeyNEQVTIOILJCDKA-UHFFFAOYSA-N
MW508.02 g/mol
LogP4.64
Rot. Bonds9

About 2-butoxy-1-[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone

2-butoxy-1-[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone (PubChem CID 142946198) has the molecular formula C27H30ClN5O3 and a molecular weight of 508.02 g/mol. Its IUPAC name is 2-butoxy-1-[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-butoxy-1-[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
PubChem CID142946198
Molecular FormulaC27H30ClN5O3
Molecular Weight508.02 g/mol
Exact Mass507.20
IUPAC Name2-butoxy-1-[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
SMILESCCCCOCC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1
InChIInChI=1S/C27H30ClN5O3/c1-2-3-18-36-19-25(34)32-14-16-33(17-15-32)26(35)21-6-10-23(11-7-21)30-27-29-13-12-24(31-27)20-4-8-22(28)9-5-20/h4-13H,2-3,14-19H2,1H3,(H,29,30,31)
InChIKeyNEQVTIOILJCDKA-UHFFFAOYSA-N
XLogP4.64
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.02
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-butoxy-1-[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-1-[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-butoxy-1-[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone (CID 142946198) is 2-butoxy-1-[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-butoxy-1-[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-butoxy-1-[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone is CCCCOCC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1.
What is the InChIKey of 2-butoxy-1-[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?
The InChIKey is NEQVTIOILJCDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O3/c1-2-3-18-36-19-25(34)32-14-16-33(17-15-32)26(35)21-6-10-23(11-7-21)30-27-29-13-12-24(31-27)20-4-8-22(28)9-5-20/h4-13H,2-3,14-19H2,1H3,(H,29,30,31).
What are the key properties of 2-butoxy-1-[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?
2-butoxy-1-[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone has a molecular weight of 508.02 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-1-[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 142946198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).