5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine

C23H32ClFN4O2S — CID 91633159

IUPAC5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine
SMILESCCCS(=O)(=O)N1CCN(c2nc(CC(C)C)nc(C)c2Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C23H32ClFN4O2S/c1-5-13-32(30,31)29-11-9-28(10-12-29)23-18(15-19-20(24)7-6-8-21(19)25)17(4)26-22(27-23)14-16(2)3/h6-8,16H,5,9-15H2,1-4H3
InChIKeyHFSRXSYQIKFABF-UHFFFAOYSA-N
MW483.05 g/mol
LogP4.23
Rot. Bonds8

About 5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine

5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine (PubChem CID 91633159) has the molecular formula C23H32ClFN4O2S and a molecular weight of 483.05 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine
PubChem CID91633159
Molecular FormulaC23H32ClFN4O2S
Molecular Weight483.05 g/mol
Exact Mass482.19
IUPAC Name5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine
SMILESCCCS(=O)(=O)N1CCN(c2nc(CC(C)C)nc(C)c2Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C23H32ClFN4O2S/c1-5-13-32(30,31)29-11-9-28(10-12-29)23-18(15-19-20(24)7-6-8-21(19)25)17(4)26-22(27-23)14-16(2)3/h6-8,16H,5,9-15H2,1-4H3
InChIKeyHFSRXSYQIKFABF-UHFFFAOYSA-N
XLogP4.23
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.05
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine (CID 91633159) is 5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine is CCCS(=O)(=O)N1CCN(c2nc(CC(C)C)nc(C)c2Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine?
The InChIKey is HFSRXSYQIKFABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClFN4O2S/c1-5-13-32(30,31)29-11-9-28(10-12-29)23-18(15-19-20(24)7-6-8-21(19)25)17(4)26-22(27-23)14-16(2)3/h6-8,16H,5,9-15H2,1-4H3.
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine?
5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine has a molecular weight of 483.05 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 91633159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).