4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(1-methylpiperidin-4-yl)oxypyrimidine

C27H33N3O2 — CID 176625650

IUPAC4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(1-methylpiperidin-4-yl)oxypyrimidine
SMILESCc1ccc(C(C)(C)c2ccc(OCc3ccnc(OC4CCN(C)CC4)n3)cc2)cc1
InChIInChI=1S/C27H33N3O2/c1-20-5-7-21(8-6-20)27(2,3)22-9-11-24(12-10-22)31-19-23-13-16-28-26(29-23)32-25-14-17-30(4)18-15-25/h5-13,16,25H,14-15,17-19H2,1-4H3
InChIKeyCTCCMWJRGNTISC-UHFFFAOYSA-N
MW431.58 g/mol
LogP5.16
Rot. Bonds7

About 4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(1-methylpiperidin-4-yl)oxypyrimidine

4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(1-methylpiperidin-4-yl)oxypyrimidine (PubChem CID 176625650) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(1-methylpiperidin-4-yl)oxypyrimidine.

Molecular Properties

Compound Name4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(1-methylpiperidin-4-yl)oxypyrimidine
PubChem CID176625650
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(1-methylpiperidin-4-yl)oxypyrimidine
SMILESCc1ccc(C(C)(C)c2ccc(OCc3ccnc(OC4CCN(C)CC4)n3)cc2)cc1
InChIInChI=1S/C27H33N3O2/c1-20-5-7-21(8-6-20)27(2,3)22-9-11-24(12-10-22)31-19-23-13-16-28-26(29-23)32-25-14-17-30(4)18-15-25/h5-13,16,25H,14-15,17-19H2,1-4H3
InChIKeyCTCCMWJRGNTISC-UHFFFAOYSA-N
XLogP5.16
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(4-methylpiperazin-1-yl)pyrimidine
CID 176626342
2-(3-isocyanoazetidin-1-yl)-4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidine
CID 176626237
7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-oxa-7-azaspiro[3.5]nonane
CID 176625711
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
tert-butyl 4-[4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]piperidine-1-carboxylate
CID 167437345
4-(methoxymethyl)-2-(1-methylazetidin-3-yl)oxypyrimidine
CID 176626121
2-[4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1,2-thiazolidine 1,1-dioxide
CID 167437182
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-cyanopyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid
CID 174239020
1-methyl-4-[(4-methylphenoxy)methyl]piperidine
CID 123249578
4-[2-[4-[[2-(1-ethoxyethenyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenol
CID 167437122
4-[[4-[2-(4-trityloxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-amine
CID 167437187

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(1-methylpiperidin-4-yl)oxypyrimidine?
The IUPAC name of 4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(1-methylpiperidin-4-yl)oxypyrimidine (CID 176625650) is 4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(1-methylpiperidin-4-yl)oxypyrimidine.
What is the SMILES notation for 4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(1-methylpiperidin-4-yl)oxypyrimidine?
The canonical SMILES for 4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(1-methylpiperidin-4-yl)oxypyrimidine is Cc1ccc(C(C)(C)c2ccc(OCc3ccnc(OC4CCN(C)CC4)n3)cc2)cc1.
What is the InChIKey of 4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(1-methylpiperidin-4-yl)oxypyrimidine?
The InChIKey is CTCCMWJRGNTISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-20-5-7-21(8-6-20)27(2,3)22-9-11-24(12-10-22)31-19-23-13-16-28-26(29-23)32-25-14-17-30(4)18-15-25/h5-13,16,25H,14-15,17-19H2,1-4H3.
What are the key properties of 4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(1-methylpiperidin-4-yl)oxypyrimidine?
4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(1-methylpiperidin-4-yl)oxypyrimidine has a molecular weight of 431.58 g/mol, XLogP of 5.16, 7 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-(1-methylpiperidin-4-yl)oxypyrimidine is sourced from PubChem (CID 176625650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).