5-fluoro-4-(4-fluoro-2-methoxyphenyl)-1-[3-methyl-5-(methylsulfanylmethyl)phenyl]-2H-pyrimidine

C20H20F2N2OS — CID 141427764

IUPAC5-fluoro-4-(4-fluoro-2-methoxyphenyl)-1-[3-methyl-5-(methylsulfanylmethyl)phenyl]-2H-pyrimidine
SMILESCOc1cc(F)ccc1C1=NCN(c2cc(C)cc(CSC)c2)C=C1F
InChIInChI=1S/C20H20F2N2OS/c1-13-6-14(11-26-3)8-16(7-13)24-10-18(22)20(23-12-24)17-5-4-15(21)9-19(17)25-2/h4-10H,11-12H2,1-3H3
InChIKeyLDZBFOQLHVRPOL-UHFFFAOYSA-N
MW374.46 g/mol
LogP5.08
Rot. Bonds5

About 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-1-[3-methyl-5-(methylsulfanylmethyl)phenyl]-2H-pyrimidine

5-fluoro-4-(4-fluoro-2-methoxyphenyl)-1-[3-methyl-5-(methylsulfanylmethyl)phenyl]-2H-pyrimidine (PubChem CID 141427764) has the molecular formula C20H20F2N2OS and a molecular weight of 374.46 g/mol. Its IUPAC name is 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-1-[3-methyl-5-(methylsulfanylmethyl)phenyl]-2H-pyrimidine.

Molecular Properties

Compound Name5-fluoro-4-(4-fluoro-2-methoxyphenyl)-1-[3-methyl-5-(methylsulfanylmethyl)phenyl]-2H-pyrimidine
PubChem CID141427764
Molecular FormulaC20H20F2N2OS
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name5-fluoro-4-(4-fluoro-2-methoxyphenyl)-1-[3-methyl-5-(methylsulfanylmethyl)phenyl]-2H-pyrimidine
SMILESCOc1cc(F)ccc1C1=NCN(c2cc(C)cc(CSC)c2)C=C1F
InChIInChI=1S/C20H20F2N2OS/c1-13-6-14(11-26-3)8-16(7-13)24-10-18(22)20(23-12-24)17-5-4-15(21)9-19(17)25-2/h4-10H,11-12H2,1-3H3
InChIKeyLDZBFOQLHVRPOL-UHFFFAOYSA-N
XLogP5.08
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.46
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-1-[3-methyl-5-(methylsulfanylmethyl)phenyl]-2H-pyrimidine?
The IUPAC name of 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-1-[3-methyl-5-(methylsulfanylmethyl)phenyl]-2H-pyrimidine (CID 141427764) is 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-1-[3-methyl-5-(methylsulfanylmethyl)phenyl]-2H-pyrimidine.
What is the SMILES notation for 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-1-[3-methyl-5-(methylsulfanylmethyl)phenyl]-2H-pyrimidine?
The canonical SMILES for 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-1-[3-methyl-5-(methylsulfanylmethyl)phenyl]-2H-pyrimidine is COc1cc(F)ccc1C1=NCN(c2cc(C)cc(CSC)c2)C=C1F.
What is the InChIKey of 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-1-[3-methyl-5-(methylsulfanylmethyl)phenyl]-2H-pyrimidine?
The InChIKey is LDZBFOQLHVRPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2OS/c1-13-6-14(11-26-3)8-16(7-13)24-10-18(22)20(23-12-24)17-5-4-15(21)9-19(17)25-2/h4-10H,11-12H2,1-3H3.
What are the key properties of 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-1-[3-methyl-5-(methylsulfanylmethyl)phenyl]-2H-pyrimidine?
5-fluoro-4-(4-fluoro-2-methoxyphenyl)-1-[3-methyl-5-(methylsulfanylmethyl)phenyl]-2H-pyrimidine has a molecular weight of 374.46 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-1-[3-methyl-5-(methylsulfanylmethyl)phenyl]-2H-pyrimidine is sourced from PubChem (CID 141427764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).