4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2-(4-methoxyphenyl)-6-methylpyrimidine

C31H34N4O2 — CID 15383446

IUPAC4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2-(4-methoxyphenyl)-6-methylpyrimidine
SMILESCOc1ccc(-c2nc(C)cc(OCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1
InChIInChI=1S/C31H34N4O2/c1-24-23-29(33-31(32-24)27-13-15-28(36-2)16-14-27)37-22-21-34-17-19-35(20-18-34)30(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-16,23,30H,17-22H2,1-2H3
InChIKeyWMXSEEXOCPWDLW-UHFFFAOYSA-N
MW494.64 g/mol
LogP5.25
Rot. Bonds9

About 4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2-(4-methoxyphenyl)-6-methylpyrimidine

4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2-(4-methoxyphenyl)-6-methylpyrimidine (PubChem CID 15383446) has the molecular formula C31H34N4O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2-(4-methoxyphenyl)-6-methylpyrimidine.

Molecular Properties

Compound Name4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2-(4-methoxyphenyl)-6-methylpyrimidine
PubChem CID15383446
Molecular FormulaC31H34N4O2
Molecular Weight494.64 g/mol
Exact Mass494.27
IUPAC Name4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2-(4-methoxyphenyl)-6-methylpyrimidine
SMILESCOc1ccc(-c2nc(C)cc(OCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1
InChIInChI=1S/C31H34N4O2/c1-24-23-29(33-31(32-24)27-13-15-28(36-2)16-14-27)37-22-21-34-17-19-35(20-18-34)30(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-16,23,30H,17-22H2,1-2H3
InChIKeyWMXSEEXOCPWDLW-UHFFFAOYSA-N
XLogP5.25
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2-(4-methoxyphenyl)-6-methylpyrimidine?
The IUPAC name of 4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2-(4-methoxyphenyl)-6-methylpyrimidine (CID 15383446) is 4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2-(4-methoxyphenyl)-6-methylpyrimidine.
What is the SMILES notation for 4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2-(4-methoxyphenyl)-6-methylpyrimidine?
The canonical SMILES for 4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2-(4-methoxyphenyl)-6-methylpyrimidine is COc1ccc(-c2nc(C)cc(OCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1.
What is the InChIKey of 4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2-(4-methoxyphenyl)-6-methylpyrimidine?
The InChIKey is WMXSEEXOCPWDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O2/c1-24-23-29(33-31(32-24)27-13-15-28(36-2)16-14-27)37-22-21-34-17-19-35(20-18-34)30(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-16,23,30H,17-22H2,1-2H3.
What are the key properties of 4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2-(4-methoxyphenyl)-6-methylpyrimidine?
4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2-(4-methoxyphenyl)-6-methylpyrimidine has a molecular weight of 494.64 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]-2-(4-methoxyphenyl)-6-methylpyrimidine is sourced from PubChem (CID 15383446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).