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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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).