2-[4-[(4-methylphenyl)methoxy]phenyl]-4-thiophen-2-ylpyrimidine

C22H18N2OS — CID 3777504

IUPAC2-[4-[(4-methylphenyl)methoxy]phenyl]-4-thiophen-2-ylpyrimidine
SMILESCc1ccc(COc2ccc(-c3nccc(-c4cccs4)n3)cc2)cc1
InChIInChI=1S/C22H18N2OS/c1-16-4-6-17(7-5-16)15-25-19-10-8-18(9-11-19)22-23-13-12-20(24-22)21-3-2-14-26-21/h2-14H,15H2,1H3
InChIKeyHOTQSPAHKRFALI-UHFFFAOYSA-N
MW358.47 g/mol
LogP5.76
Rot. Bonds5

About 2-[4-[(4-methylphenyl)methoxy]phenyl]-4-thiophen-2-ylpyrimidine

2-[4-[(4-methylphenyl)methoxy]phenyl]-4-thiophen-2-ylpyrimidine (PubChem CID 3777504) has the molecular formula C22H18N2OS and a molecular weight of 358.47 g/mol. Its IUPAC name is 2-[4-[(4-methylphenyl)methoxy]phenyl]-4-thiophen-2-ylpyrimidine.

Molecular Properties

Compound Name2-[4-[(4-methylphenyl)methoxy]phenyl]-4-thiophen-2-ylpyrimidine
PubChem CID3777504
Molecular FormulaC22H18N2OS
Molecular Weight358.47 g/mol
Exact Mass358.11
IUPAC Name2-[4-[(4-methylphenyl)methoxy]phenyl]-4-thiophen-2-ylpyrimidine
SMILESCc1ccc(COc2ccc(-c3nccc(-c4cccs4)n3)cc2)cc1
InChIInChI=1S/C22H18N2OS/c1-16-4-6-17(7-5-16)15-25-19-10-8-18(9-11-19)22-23-13-12-20(24-22)21-3-2-14-26-21/h2-14H,15H2,1H3
InChIKeyHOTQSPAHKRFALI-UHFFFAOYSA-N
XLogP5.76
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.47
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylphenyl)methoxy]phenyl]-4-thiophen-2-ylpyrimidine?
The IUPAC name of 2-[4-[(4-methylphenyl)methoxy]phenyl]-4-thiophen-2-ylpyrimidine (CID 3777504) is 2-[4-[(4-methylphenyl)methoxy]phenyl]-4-thiophen-2-ylpyrimidine.
What is the SMILES notation for 2-[4-[(4-methylphenyl)methoxy]phenyl]-4-thiophen-2-ylpyrimidine?
The canonical SMILES for 2-[4-[(4-methylphenyl)methoxy]phenyl]-4-thiophen-2-ylpyrimidine is Cc1ccc(COc2ccc(-c3nccc(-c4cccs4)n3)cc2)cc1.
What is the InChIKey of 2-[4-[(4-methylphenyl)methoxy]phenyl]-4-thiophen-2-ylpyrimidine?
The InChIKey is HOTQSPAHKRFALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2OS/c1-16-4-6-17(7-5-16)15-25-19-10-8-18(9-11-19)22-23-13-12-20(24-22)21-3-2-14-26-21/h2-14H,15H2,1H3.
What are the key properties of 2-[4-[(4-methylphenyl)methoxy]phenyl]-4-thiophen-2-ylpyrimidine?
2-[4-[(4-methylphenyl)methoxy]phenyl]-4-thiophen-2-ylpyrimidine has a molecular weight of 358.47 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methylphenyl)methoxy]phenyl]-4-thiophen-2-ylpyrimidine is sourced from PubChem (CID 3777504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).