2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-4-methylpyrimidine

C21H21FN2O3S — CID 172711771

IUPAC2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-4-methylpyrimidine
SMILESCc1ccnc(S(=O)(=O)CCC(OCc2ccccc2F)c2ccccc2)n1
InChIInChI=1S/C21H21FN2O3S/c1-16-11-13-23-21(24-16)28(25,26)14-12-20(17-7-3-2-4-8-17)27-15-18-9-5-6-10-19(18)22/h2-11,13,20H,12,14-15H2,1H3
InChIKeyFIOQFMMHDGXAOO-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.05
Rot. Bonds8

About 2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-4-methylpyrimidine

2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-4-methylpyrimidine (PubChem CID 172711771) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-4-methylpyrimidine.

Molecular Properties

Compound Name2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-4-methylpyrimidine
PubChem CID172711771
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-4-methylpyrimidine
SMILESCc1ccnc(S(=O)(=O)CCC(OCc2ccccc2F)c2ccccc2)n1
InChIInChI=1S/C21H21FN2O3S/c1-16-11-13-23-21(24-16)28(25,26)14-12-20(17-7-3-2-4-8-17)27-15-18-9-5-6-10-19(18)22/h2-11,13,20H,12,14-15H2,1H3
InChIKeyFIOQFMMHDGXAOO-UHFFFAOYSA-N
XLogP4.05
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-4-methylpyrimidine?
The IUPAC name of 2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-4-methylpyrimidine (CID 172711771) is 2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-4-methylpyrimidine.
What is the SMILES notation for 2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-4-methylpyrimidine?
The canonical SMILES for 2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-4-methylpyrimidine is Cc1ccnc(S(=O)(=O)CCC(OCc2ccccc2F)c2ccccc2)n1.
What is the InChIKey of 2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-4-methylpyrimidine?
The InChIKey is FIOQFMMHDGXAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-16-11-13-23-21(24-16)28(25,26)14-12-20(17-7-3-2-4-8-17)27-15-18-9-5-6-10-19(18)22/h2-11,13,20H,12,14-15H2,1H3.
What are the key properties of 2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-4-methylpyrimidine?
2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-4-methylpyrimidine has a molecular weight of 400.48 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-4-methylpyrimidine is sourced from PubChem (CID 172711771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).