4-(4-methoxyphenyl)-5-methylsulfonyl-2-phenylpyrimidine

C18H16N2O3S — CID 1488336

IUPAC4-(4-methoxyphenyl)-5-methylsulfonyl-2-phenylpyrimidine
SMILESCOc1ccc(-c2nc(-c3ccccc3)ncc2S(C)(=O)=O)cc1
InChIInChI=1S/C18H16N2O3S/c1-23-15-10-8-13(9-11-15)17-16(24(2,21)22)12-19-18(20-17)14-6-4-3-5-7-14/h3-12H,1-2H3
InChIKeyINLOMQRLRCLRDK-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.22
Rot. Bonds4

About 4-(4-methoxyphenyl)-5-methylsulfonyl-2-phenylpyrimidine

4-(4-methoxyphenyl)-5-methylsulfonyl-2-phenylpyrimidine (PubChem CID 1488336) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-5-methylsulfonyl-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-5-methylsulfonyl-2-phenylpyrimidine
PubChem CID1488336
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name4-(4-methoxyphenyl)-5-methylsulfonyl-2-phenylpyrimidine
SMILESCOc1ccc(-c2nc(-c3ccccc3)ncc2S(C)(=O)=O)cc1
InChIInChI=1S/C18H16N2O3S/c1-23-15-10-8-13(9-11-15)17-16(24(2,21)22)12-19-18(20-17)14-6-4-3-5-7-14/h3-12H,1-2H3
InChIKeyINLOMQRLRCLRDK-UHFFFAOYSA-N
XLogP3.22
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-5-methylsulfonyl-2-phenylpyrimidine?
The IUPAC name of 4-(4-methoxyphenyl)-5-methylsulfonyl-2-phenylpyrimidine (CID 1488336) is 4-(4-methoxyphenyl)-5-methylsulfonyl-2-phenylpyrimidine.
What is the SMILES notation for 4-(4-methoxyphenyl)-5-methylsulfonyl-2-phenylpyrimidine?
The canonical SMILES for 4-(4-methoxyphenyl)-5-methylsulfonyl-2-phenylpyrimidine is COc1ccc(-c2nc(-c3ccccc3)ncc2S(C)(=O)=O)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-5-methylsulfonyl-2-phenylpyrimidine?
The InChIKey is INLOMQRLRCLRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-23-15-10-8-13(9-11-15)17-16(24(2,21)22)12-19-18(20-17)14-6-4-3-5-7-14/h3-12H,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)-5-methylsulfonyl-2-phenylpyrimidine?
4-(4-methoxyphenyl)-5-methylsulfonyl-2-phenylpyrimidine has a molecular weight of 340.40 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-5-methylsulfonyl-2-phenylpyrimidine is sourced from PubChem (CID 1488336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).