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

C26H27N5OS — CID 36897315

IUPAC4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile
SMILESCc1nc(C)c(C#N)c(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1
InChIInChI=1S/C26H27N5OS/c1-19-23(17-27)26(29-20(2)28-19)33-18-24(32)30-13-15-31(16-14-30)25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,25H,13-16,18H2,1-2H3
InChIKeyYRGBYHQVSZHRIV-UHFFFAOYSA-N
MW457.60 g/mol
LogP3.99
Rot. Bonds6

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

4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile (PubChem CID 36897315) has the molecular formula C26H27N5OS and a molecular weight of 457.60 g/mol. Its IUPAC name is 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile
PubChem CID36897315
Molecular FormulaC26H27N5OS
Molecular Weight457.60 g/mol
Exact Mass457.19
IUPAC Name4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile
SMILESCc1nc(C)c(C#N)c(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1
InChIInChI=1S/C26H27N5OS/c1-19-23(17-27)26(29-20(2)28-19)33-18-24(32)30-13-15-31(16-14-30)25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,25H,13-16,18H2,1-2H3
InChIKeyYRGBYHQVSZHRIV-UHFFFAOYSA-N
XLogP3.99
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile
CID 24652095
4-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile
CID 24652101
2,4-dimethyl-6-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
CID 78902507
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3,3-diphenylpropyl)acetamide
CID 36895601
N-benzyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227808
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397
1-(4-benzhydrylpiperazin-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone
CID 17253433
1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone
CID 98206789
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 24630972
1-(4-benzhydrylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2979546
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 33227721

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile (CID 36897315) is 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile is Cc1nc(C)c(C#N)c(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1.
What is the InChIKey of 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile?
The InChIKey is YRGBYHQVSZHRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5OS/c1-19-23(17-27)26(29-20(2)28-19)33-18-24(32)30-13-15-31(16-14-30)25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,25H,13-16,18H2,1-2H3.
What are the key properties of 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile?
4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile has a molecular weight of 457.60 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile is sourced from PubChem (CID 36897315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).