2-[4-(3-methoxyphenyl)-4-piperazin-1-ylcyclohexyl]pyrimidine

C21H28N4O — CID 67606217

IUPAC2-[4-(3-methoxyphenyl)-4-piperazin-1-ylcyclohexyl]pyrimidine
SMILESCOc1cccc(C2(N3CCNCC3)CCC(c3ncccn3)CC2)c1
InChIInChI=1S/C21H28N4O/c1-26-19-5-2-4-18(16-19)21(25-14-12-22-13-15-25)8-6-17(7-9-21)20-23-10-3-11-24-20/h2-5,10-11,16-17,22H,6-9,12-15H2,1H3
InChIKeyIFMBDQDNCOKMEB-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.94
Rot. Bonds4

About 2-[4-(3-methoxyphenyl)-4-piperazin-1-ylcyclohexyl]pyrimidine

2-[4-(3-methoxyphenyl)-4-piperazin-1-ylcyclohexyl]pyrimidine (PubChem CID 67606217) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-[4-(3-methoxyphenyl)-4-piperazin-1-ylcyclohexyl]pyrimidine.

Molecular Properties

Compound Name2-[4-(3-methoxyphenyl)-4-piperazin-1-ylcyclohexyl]pyrimidine
PubChem CID67606217
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name2-[4-(3-methoxyphenyl)-4-piperazin-1-ylcyclohexyl]pyrimidine
SMILESCOc1cccc(C2(N3CCNCC3)CCC(c3ncccn3)CC2)c1
InChIInChI=1S/C21H28N4O/c1-26-19-5-2-4-18(16-19)21(25-14-12-22-13-15-25)8-6-17(7-9-21)20-23-10-3-11-24-20/h2-5,10-11,16-17,22H,6-9,12-15H2,1H3
InChIKeyIFMBDQDNCOKMEB-UHFFFAOYSA-N
XLogP2.94
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(3-methoxyphenyl)-4-piperazin-1-ylcyclohexyl]pyrimidine 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-[4-(3-methoxyphenyl)-4-piperazin-1-ylcyclohexyl]pyrimidine?
The IUPAC name of 2-[4-(3-methoxyphenyl)-4-piperazin-1-ylcyclohexyl]pyrimidine (CID 67606217) is 2-[4-(3-methoxyphenyl)-4-piperazin-1-ylcyclohexyl]pyrimidine.
What is the SMILES notation for 2-[4-(3-methoxyphenyl)-4-piperazin-1-ylcyclohexyl]pyrimidine?
The canonical SMILES for 2-[4-(3-methoxyphenyl)-4-piperazin-1-ylcyclohexyl]pyrimidine is COc1cccc(C2(N3CCNCC3)CCC(c3ncccn3)CC2)c1.
What is the InChIKey of 2-[4-(3-methoxyphenyl)-4-piperazin-1-ylcyclohexyl]pyrimidine?
The InChIKey is IFMBDQDNCOKMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-26-19-5-2-4-18(16-19)21(25-14-12-22-13-15-25)8-6-17(7-9-21)20-23-10-3-11-24-20/h2-5,10-11,16-17,22H,6-9,12-15H2,1H3.
What are the key properties of 2-[4-(3-methoxyphenyl)-4-piperazin-1-ylcyclohexyl]pyrimidine?
2-[4-(3-methoxyphenyl)-4-piperazin-1-ylcyclohexyl]pyrimidine has a molecular weight of 352.48 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxyphenyl)-4-piperazin-1-ylcyclohexyl]pyrimidine is sourced from PubChem (CID 67606217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).