(4-butoxyphenyl)-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]methanone

C21H28N4O4 — CID 42154459

IUPAC(4-butoxyphenyl)-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCN(c3cc(OC)nc(OC)n3)CC2)cc1
InChIInChI=1S/C21H28N4O4/c1-4-5-14-29-17-8-6-16(7-9-17)20(26)25-12-10-24(11-13-25)18-15-19(27-2)23-21(22-18)28-3/h6-9,15H,4-5,10-14H2,1-3H3
InChIKeyVWZCVQIWOHSOCH-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.64
Rot. Bonds8

About (4-butoxyphenyl)-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]methanone

(4-butoxyphenyl)-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 42154459) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is (4-butoxyphenyl)-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-butoxyphenyl)-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID42154459
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name(4-butoxyphenyl)-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCN(c3cc(OC)nc(OC)n3)CC2)cc1
InChIInChI=1S/C21H28N4O4/c1-4-5-14-29-17-8-6-16(7-9-17)20(26)25-12-10-24(11-13-25)18-15-19(27-2)23-21(22-18)28-3/h6-9,15H,4-5,10-14H2,1-3H3
InChIKeyVWZCVQIWOHSOCH-UHFFFAOYSA-N
XLogP2.64
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-butoxyphenyl)-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]methanone 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 (4-butoxyphenyl)-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-butoxyphenyl)-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]methanone (CID 42154459) is (4-butoxyphenyl)-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-butoxyphenyl)-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-butoxyphenyl)-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]methanone is CCCCOc1ccc(C(=O)N2CCN(c3cc(OC)nc(OC)n3)CC2)cc1.
What is the InChIKey of (4-butoxyphenyl)-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is VWZCVQIWOHSOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-4-5-14-29-17-8-6-16(7-9-17)20(26)25-12-10-24(11-13-25)18-15-19(27-2)23-21(22-18)28-3/h6-9,15H,4-5,10-14H2,1-3H3.
What are the key properties of (4-butoxyphenyl)-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]methanone?
(4-butoxyphenyl)-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 400.48 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 42154459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).