2-[5-[(3-chlorophenyl)methyl]-4-ethyl-6-(4-propylsulfonylpiperazin-1-yl)pyrimidin-2-yl]acetonitrile

C22H28ClN5O2S — CID 46134989

IUPAC2-[5-[(3-chlorophenyl)methyl]-4-ethyl-6-(4-propylsulfonylpiperazin-1-yl)pyrimidin-2-yl]acetonitrile
SMILESCCCS(=O)(=O)N1CCN(c2nc(CC#N)nc(CC)c2Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C22H28ClN5O2S/c1-3-14-31(29,30)28-12-10-27(11-13-28)22-19(16-17-6-5-7-18(23)15-17)20(4-2)25-21(26-22)8-9-24/h5-7,15H,3-4,8,10-14,16H2,1-2H3
InChIKeySHHDGYHDXNACDI-UHFFFAOYSA-N
MW462.02 g/mol
LogP3.21
Rot. Bonds8

About 2-[5-[(3-chlorophenyl)methyl]-4-ethyl-6-(4-propylsulfonylpiperazin-1-yl)pyrimidin-2-yl]acetonitrile

2-[5-[(3-chlorophenyl)methyl]-4-ethyl-6-(4-propylsulfonylpiperazin-1-yl)pyrimidin-2-yl]acetonitrile (PubChem CID 46134989) has the molecular formula C22H28ClN5O2S and a molecular weight of 462.02 g/mol. Its IUPAC name is 2-[5-[(3-chlorophenyl)methyl]-4-ethyl-6-(4-propylsulfonylpiperazin-1-yl)pyrimidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-[(3-chlorophenyl)methyl]-4-ethyl-6-(4-propylsulfonylpiperazin-1-yl)pyrimidin-2-yl]acetonitrile
PubChem CID46134989
Molecular FormulaC22H28ClN5O2S
Molecular Weight462.02 g/mol
Exact Mass461.17
IUPAC Name2-[5-[(3-chlorophenyl)methyl]-4-ethyl-6-(4-propylsulfonylpiperazin-1-yl)pyrimidin-2-yl]acetonitrile
SMILESCCCS(=O)(=O)N1CCN(c2nc(CC#N)nc(CC)c2Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C22H28ClN5O2S/c1-3-14-31(29,30)28-12-10-27(11-13-28)22-19(16-17-6-5-7-18(23)15-17)20(4-2)25-21(26-22)8-9-24/h5-7,15H,3-4,8,10-14,16H2,1-2H3
InChIKeySHHDGYHDXNACDI-UHFFFAOYSA-N
XLogP3.21
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.02
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-chlorophenyl)methyl]-4-ethyl-6-(4-propylsulfonylpiperazin-1-yl)pyrimidin-2-yl]acetonitrile?
The IUPAC name of 2-[5-[(3-chlorophenyl)methyl]-4-ethyl-6-(4-propylsulfonylpiperazin-1-yl)pyrimidin-2-yl]acetonitrile (CID 46134989) is 2-[5-[(3-chlorophenyl)methyl]-4-ethyl-6-(4-propylsulfonylpiperazin-1-yl)pyrimidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[5-[(3-chlorophenyl)methyl]-4-ethyl-6-(4-propylsulfonylpiperazin-1-yl)pyrimidin-2-yl]acetonitrile?
The canonical SMILES for 2-[5-[(3-chlorophenyl)methyl]-4-ethyl-6-(4-propylsulfonylpiperazin-1-yl)pyrimidin-2-yl]acetonitrile is CCCS(=O)(=O)N1CCN(c2nc(CC#N)nc(CC)c2Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[5-[(3-chlorophenyl)methyl]-4-ethyl-6-(4-propylsulfonylpiperazin-1-yl)pyrimidin-2-yl]acetonitrile?
The InChIKey is SHHDGYHDXNACDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O2S/c1-3-14-31(29,30)28-12-10-27(11-13-28)22-19(16-17-6-5-7-18(23)15-17)20(4-2)25-21(26-22)8-9-24/h5-7,15H,3-4,8,10-14,16H2,1-2H3.
What are the key properties of 2-[5-[(3-chlorophenyl)methyl]-4-ethyl-6-(4-propylsulfonylpiperazin-1-yl)pyrimidin-2-yl]acetonitrile?
2-[5-[(3-chlorophenyl)methyl]-4-ethyl-6-(4-propylsulfonylpiperazin-1-yl)pyrimidin-2-yl]acetonitrile has a molecular weight of 462.02 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-chlorophenyl)methyl]-4-ethyl-6-(4-propylsulfonylpiperazin-1-yl)pyrimidin-2-yl]acetonitrile is sourced from PubChem (CID 46134989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).