ethane;4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-phenylpyrimidine

C25H31N3 — CID 90852853

IUPACethane;4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-phenylpyrimidine
SMILESCC.CC1CCN(Cc2ccc(-c3ncncc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C23H25N3.C2H6/c1-18-11-13-26(14-12-18)16-19-7-9-21(10-8-19)23-22(15-24-17-25-23)20-5-3-2-4-6-20;1-2/h2-10,15,17-18H,11-14,16H2,1H3;1-2H3
InChIKeyJUBAQISNANOGMM-UHFFFAOYSA-N
MW373.54 g/mol
LogP6.07
Rot. Bonds4

About ethane;4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-phenylpyrimidine

ethane;4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-phenylpyrimidine (PubChem CID 90852853) has the molecular formula C25H31N3 and a molecular weight of 373.54 g/mol. Its IUPAC name is ethane;4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-phenylpyrimidine.

Molecular Properties

Compound Nameethane;4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-phenylpyrimidine
PubChem CID90852853
Molecular FormulaC25H31N3
Molecular Weight373.54 g/mol
Exact Mass373.25
IUPAC Nameethane;4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-phenylpyrimidine
SMILESCC.CC1CCN(Cc2ccc(-c3ncncc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C23H25N3.C2H6/c1-18-11-13-26(14-12-18)16-19-7-9-21(10-8-19)23-22(15-24-17-25-23)20-5-3-2-4-6-20;1-2/h2-10,15,17-18H,11-14,16H2,1H3;1-2H3
InChIKeyJUBAQISNANOGMM-UHFFFAOYSA-N
XLogP6.07
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine
CID 53443850
ethane;4-methyl-1-[(4-methylsulfanylphenyl)methyl]piperidine
CID 145130487
2,4-diamino-6-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile
CID 169396639
1-[(3,4-dichlorophenyl)methyl]-4-methylpiperidine
CID 22197662
4-methyl-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperidine
CID 3244608
4-methyl-1-(naphthalen-2-ylmethyl)piperidine
CID 15153361
5-[(5-methyl-4-phenylpyrimidin-2-yl)amino]-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide
CID 25127667
1-benzyl-N-[(4-phenylphenyl)methyl]azepan-4-amine;ethane
CID 142128621
5-phenyl-6-[4-[[4-(4-pyridin-2-ylpyrazol-1-yl)piperidin-1-yl]methyl]phenyl]pyridine-3-carbonitrile
CID 11477491
(3R)-1-benzyl-3-methylpyrrolidine;propane
CID 159003320
N-methyl-4-[(4-methylpiperidin-1-yl)methyl]aniline
CID 83960897
N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-6-oxo-3,4-diphenyl-1H-pyridazine-5-carboxamide
CID 108737815

Frequently Asked Questions

What is the IUPAC name of ethane;4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-phenylpyrimidine?
The IUPAC name of ethane;4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-phenylpyrimidine (CID 90852853) is ethane;4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-phenylpyrimidine.
What is the SMILES notation for ethane;4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-phenylpyrimidine?
The canonical SMILES for ethane;4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-phenylpyrimidine is CC.CC1CCN(Cc2ccc(-c3ncncc3-c3ccccc3)cc2)CC1.
What is the InChIKey of ethane;4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-phenylpyrimidine?
The InChIKey is JUBAQISNANOGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3.C2H6/c1-18-11-13-26(14-12-18)16-19-7-9-21(10-8-19)23-22(15-24-17-25-23)20-5-3-2-4-6-20;1-2/h2-10,15,17-18H,11-14,16H2,1H3;1-2H3.
What are the key properties of ethane;4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-phenylpyrimidine?
ethane;4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-phenylpyrimidine has a molecular weight of 373.54 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-phenylpyrimidine is sourced from PubChem (CID 90852853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).