4-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-phenylpyrimidine

C25H22N2OS — CID 162640173

IUPAC4-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-phenylpyrimidine
SMILESCOc1ccc(-c2cc(-c3ccccc3)nc(SCc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C25H22N2OS/c1-18-8-10-19(11-9-18)17-29-25-26-23(20-6-4-3-5-7-20)16-24(27-25)21-12-14-22(28-2)15-13-21/h3-16H,17H2,1-2H3
InChIKeyXJZCPBONQHQYJC-UHFFFAOYSA-N
MW398.53 g/mol
LogP6.42
Rot. Bonds6

About 4-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-phenylpyrimidine

4-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-phenylpyrimidine (PubChem CID 162640173) has the molecular formula C25H22N2OS and a molecular weight of 398.53 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-phenylpyrimidine.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-phenylpyrimidine
PubChem CID162640173
Molecular FormulaC25H22N2OS
Molecular Weight398.53 g/mol
Exact Mass398.15
IUPAC Name4-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-phenylpyrimidine
SMILESCOc1ccc(-c2cc(-c3ccccc3)nc(SCc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C25H22N2OS/c1-18-8-10-19(11-9-18)17-29-25-26-23(20-6-4-3-5-7-20)16-24(27-25)21-12-14-22(28-2)15-13-21/h3-16H,17H2,1-2H3
InChIKeyXJZCPBONQHQYJC-UHFFFAOYSA-N
XLogP6.42
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-phenylpyrimidine?
The IUPAC name of 4-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-phenylpyrimidine (CID 162640173) is 4-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-phenylpyrimidine.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-phenylpyrimidine?
The canonical SMILES for 4-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-phenylpyrimidine is COc1ccc(-c2cc(-c3ccccc3)nc(SCc3ccc(C)cc3)n2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-phenylpyrimidine?
The InChIKey is XJZCPBONQHQYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2OS/c1-18-8-10-19(11-9-18)17-29-25-26-23(20-6-4-3-5-7-20)16-24(27-25)21-12-14-22(28-2)15-13-21/h3-16H,17H2,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-phenylpyrimidine?
4-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-phenylpyrimidine has a molecular weight of 398.53 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-phenylpyrimidine is sourced from PubChem (CID 162640173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).