4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(4-methylpiperazin-1-yl)pyrimidine

C26H32N4O — CID 176626342

IUPAC4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(4-methylpiperazin-1-yl)pyrimidine
SMILESCc1ccc(C(C)(C)c2ccc(OCc3ccnc(N4CCN(C)CC4)n3)cc2)cc1
InChIInChI=1S/C26H32N4O/c1-20-5-7-21(8-6-20)26(2,3)22-9-11-24(12-10-22)31-19-23-13-14-27-25(28-23)30-17-15-29(4)16-18-30/h5-14H,15-19H2,1-4H3
InChIKeyOOWAKUBUBJWUDW-UHFFFAOYSA-N
MW416.57 g/mol
LogP4.44
Rot. Bonds6

About 4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(4-methylpiperazin-1-yl)pyrimidine

4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(4-methylpiperazin-1-yl)pyrimidine (PubChem CID 176626342) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is 4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(4-methylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(4-methylpiperazin-1-yl)pyrimidine
PubChem CID176626342
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC Name4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(4-methylpiperazin-1-yl)pyrimidine
SMILESCc1ccc(C(C)(C)c2ccc(OCc3ccnc(N4CCN(C)CC4)n3)cc2)cc1
InChIInChI=1S/C26H32N4O/c1-20-5-7-21(8-6-20)26(2,3)22-9-11-24(12-10-22)31-19-23-13-14-27-25(28-23)30-17-15-29(4)16-18-30/h5-14H,15-19H2,1-4H3
InChIKeyOOWAKUBUBJWUDW-UHFFFAOYSA-N
XLogP4.44
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-oxa-7-azaspiro[3.5]nonane
CID 176625711
2-(3-isocyanoazetidin-1-yl)-4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidine
CID 176626237
4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(1-methylpiperidin-4-yl)oxypyrimidine
CID 176625650
7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2-methylsulfonyl-2,7-diazaspiro[3.4]octane
CID 176625824
3-[4-[2-[4-[[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]cyclobutan-1-amine
CID 171612609
2-methyl-6-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,6-diazaspiro[3.4]octane
CID 176625502
2-[4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1,2-thiazolidine 1,1-dioxide
CID 167437182
4-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidine
CID 44613516
7-[4-[[4-[3-(4-methylphenyl)oxetan-3-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane
CID 176626346
4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzamide
CID 171612537
3-chloro-5-[2-[4-[[2-(4-piperidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
CID 163378353
[1-[[4-[2-[4-[[2-(6-oxo-2-azaspiro[3.3]heptan-2-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]cyclopropyl]carbamic acid
CID 175849412

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(4-methylpiperazin-1-yl)pyrimidine?
The IUPAC name of 4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(4-methylpiperazin-1-yl)pyrimidine (CID 176626342) is 4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(4-methylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(4-methylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(4-methylpiperazin-1-yl)pyrimidine is Cc1ccc(C(C)(C)c2ccc(OCc3ccnc(N4CCN(C)CC4)n3)cc2)cc1.
What is the InChIKey of 4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(4-methylpiperazin-1-yl)pyrimidine?
The InChIKey is OOWAKUBUBJWUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O/c1-20-5-7-21(8-6-20)26(2,3)22-9-11-24(12-10-22)31-19-23-13-14-27-25(28-23)30-17-15-29(4)16-18-30/h5-14H,15-19H2,1-4H3.
What are the key properties of 4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(4-methylpiperazin-1-yl)pyrimidine?
4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(4-methylpiperazin-1-yl)pyrimidine has a molecular weight of 416.57 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(4-methylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 176626342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).