2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-methylsulfonylpyrimidine

C20H27FN4O4S2 — CID 118872082

IUPAC2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-methylsulfonylpyrimidine
SMILESCc1nc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)CC2C(C)C)ncc1S(C)(=O)=O
InChIInChI=1S/C20H27FN4O4S2/c1-13(2)17-12-24(15-6-7-16(21)18(10-15)30(4,26)27)8-9-25(17)20-22-11-19(14(3)23-20)31(5,28)29/h6-7,10-11,13,17H,8-9,12H2,1-5H3
InChIKeyDITLDIMUMXZLSV-UHFFFAOYSA-N
MW470.59 g/mol
LogP2.08
Rot. Bonds5

About 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-methylsulfonylpyrimidine

2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-methylsulfonylpyrimidine (PubChem CID 118872082) has the molecular formula C20H27FN4O4S2 and a molecular weight of 470.59 g/mol. Its IUPAC name is 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-methylsulfonylpyrimidine.

Molecular Properties

Compound Name2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-methylsulfonylpyrimidine
PubChem CID118872082
Molecular FormulaC20H27FN4O4S2
Molecular Weight470.59 g/mol
Exact Mass470.15
IUPAC Name2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-methylsulfonylpyrimidine
SMILESCc1nc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)CC2C(C)C)ncc1S(C)(=O)=O
InChIInChI=1S/C20H27FN4O4S2/c1-13(2)17-12-24(15-6-7-16(21)18(10-15)30(4,26)27)8-9-25(17)20-22-11-19(14(3)23-20)31(5,28)29/h6-7,10-11,13,17H,8-9,12H2,1-5H3
InChIKeyDITLDIMUMXZLSV-UHFFFAOYSA-N
XLogP2.08
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-methylsulfonylpyrimidine?
The IUPAC name of 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-methylsulfonylpyrimidine (CID 118872082) is 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-methylsulfonylpyrimidine.
What is the SMILES notation for 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-methylsulfonylpyrimidine?
The canonical SMILES for 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-methylsulfonylpyrimidine is Cc1nc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)CC2C(C)C)ncc1S(C)(=O)=O.
What is the InChIKey of 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-methylsulfonylpyrimidine?
The InChIKey is DITLDIMUMXZLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O4S2/c1-13(2)17-12-24(15-6-7-16(21)18(10-15)30(4,26)27)8-9-25(17)20-22-11-19(14(3)23-20)31(5,28)29/h6-7,10-11,13,17H,8-9,12H2,1-5H3.
What are the key properties of 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-methylsulfonylpyrimidine?
2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-methylsulfonylpyrimidine has a molecular weight of 470.59 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-methylsulfonylpyrimidine is sourced from PubChem (CID 118872082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).