4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile

C20H23N5O3S2 — CID 24652095

IUPAC4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile
SMILESCc1nc(C)c(C#N)c(SCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1
InChIInChI=1S/C20H23N5O3S2/c1-15-18(12-21)20(23-16(2)22-15)29-13-19(26)24-8-10-25(11-9-24)30(27,28)14-17-6-4-3-5-7-17/h3-7H,8-11,13-14H2,1-2H3
InChIKeyFYZPZZFCYGJRGH-UHFFFAOYSA-N
MW445.57 g/mol
LogP1.73
Rot. Bonds6

About 4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile

4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile (PubChem CID 24652095) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile
PubChem CID24652095
Molecular FormulaC20H23N5O3S2
Molecular Weight445.57 g/mol
Exact Mass445.12
IUPAC Name4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile
SMILESCc1nc(C)c(C#N)c(SCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1
InChIInChI=1S/C20H23N5O3S2/c1-15-18(12-21)20(23-16(2)22-15)29-13-19(26)24-8-10-25(11-9-24)30(27,28)14-17-6-4-3-5-7-17/h3-7H,8-11,13-14H2,1-2H3
InChIKeyFYZPZZFCYGJRGH-UHFFFAOYSA-N
XLogP1.73
TPSA107.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile (CID 24652095) is 4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile is Cc1nc(C)c(C#N)c(SCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1.
What is the InChIKey of 4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile?
The InChIKey is FYZPZZFCYGJRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c1-15-18(12-21)20(23-16(2)22-15)29-13-19(26)24-8-10-25(11-9-24)30(27,28)14-17-6-4-3-5-7-17/h3-7H,8-11,13-14H2,1-2H3.
What are the key properties of 4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile?
4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile has a molecular weight of 445.57 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile is sourced from PubChem (CID 24652095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).