2-(4-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-6-methylpyrimidine-5-carboxylic acid

C19H14F2N2O2S — CID 16772955

IUPAC2-(4-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-6-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(-c2ccc(F)cc2)nc(SCc2ccc(F)cc2)c1C(=O)O
InChIInChI=1S/C19H14F2N2O2S/c1-11-16(19(24)25)18(26-10-12-2-6-14(20)7-3-12)23-17(22-11)13-4-8-15(21)9-5-13/h2-9H,10H2,1H3,(H,24,25)
InChIKeyMVOQWTXRJZHGAE-UHFFFAOYSA-N
MW372.40 g/mol
LogP4.72
Rot. Bonds5

About 2-(4-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-6-methylpyrimidine-5-carboxylic acid

2-(4-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-6-methylpyrimidine-5-carboxylic acid (PubChem CID 16772955) has the molecular formula C19H14F2N2O2S and a molecular weight of 372.40 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-6-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-6-methylpyrimidine-5-carboxylic acid
PubChem CID16772955
Molecular FormulaC19H14F2N2O2S
Molecular Weight372.40 g/mol
Exact Mass372.07
IUPAC Name2-(4-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-6-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(-c2ccc(F)cc2)nc(SCc2ccc(F)cc2)c1C(=O)O
InChIInChI=1S/C19H14F2N2O2S/c1-11-16(19(24)25)18(26-10-12-2-6-14(20)7-3-12)23-17(22-11)13-4-8-15(21)9-5-13/h2-9H,10H2,1H3,(H,24,25)
InChIKeyMVOQWTXRJZHGAE-UHFFFAOYSA-N
XLogP4.72
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-6-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-6-methylpyrimidine-5-carboxylic acid (CID 16772955) is 2-(4-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-6-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-6-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-6-methylpyrimidine-5-carboxylic acid is Cc1nc(-c2ccc(F)cc2)nc(SCc2ccc(F)cc2)c1C(=O)O.
What is the InChIKey of 2-(4-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-6-methylpyrimidine-5-carboxylic acid?
The InChIKey is MVOQWTXRJZHGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2O2S/c1-11-16(19(24)25)18(26-10-12-2-6-14(20)7-3-12)23-17(22-11)13-4-8-15(21)9-5-13/h2-9H,10H2,1H3,(H,24,25).
What are the key properties of 2-(4-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-6-methylpyrimidine-5-carboxylic acid?
2-(4-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-6-methylpyrimidine-5-carboxylic acid has a molecular weight of 372.40 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-6-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 16772955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).