2,4-dimethyl-6-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile

C22H27N5OS — CID 78902507

IUPAC2,4-dimethyl-6-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
SMILESCc1nc(C)c(C#N)c(SCC(=O)N2CCCN(Cc3ccccc3C)CC2)n1
InChIInChI=1S/C22H27N5OS/c1-16-7-4-5-8-19(16)14-26-9-6-10-27(12-11-26)21(28)15-29-22-20(13-23)17(2)24-18(3)25-22/h4-5,7-8H,6,9-12,14-15H2,1-3H3
InChIKeyCSHGGSBMMAFZRF-UHFFFAOYSA-N
MW409.56 g/mol
LogP3.10
Rot. Bonds5

About 2,4-dimethyl-6-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile

2,4-dimethyl-6-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile (PubChem CID 78902507) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is 2,4-dimethyl-6-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-dimethyl-6-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
PubChem CID78902507
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC Name2,4-dimethyl-6-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
SMILESCc1nc(C)c(C#N)c(SCC(=O)N2CCCN(Cc3ccccc3C)CC2)n1
InChIInChI=1S/C22H27N5OS/c1-16-7-4-5-8-19(16)14-26-9-6-10-27(12-11-26)21(28)15-29-22-20(13-23)17(2)24-18(3)25-22/h4-5,7-8H,6,9-12,14-15H2,1-3H3
InChIKeyCSHGGSBMMAFZRF-UHFFFAOYSA-N
XLogP3.10
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile
CID 36897315
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-(2-fluorophenyl)sulfanyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55359683
4,6-dimethyl-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylpyridine-3-carbonitrile
CID 9118187
4-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 31948057
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 155969854
2-[2-hydroxyethyl(methyl)amino]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 110899232
5-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 56808778
2-(methylamino)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 120703329
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 34741949
1-[(2-methylphenyl)methyl]azetidine;hydrochloride
CID 166756979

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 2,4-dimethyl-6-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile (CID 78902507) is 2,4-dimethyl-6-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-dimethyl-6-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-dimethyl-6-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile is Cc1nc(C)c(C#N)c(SCC(=O)N2CCCN(Cc3ccccc3C)CC2)n1.
What is the InChIKey of 2,4-dimethyl-6-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
The InChIKey is CSHGGSBMMAFZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-16-7-4-5-8-19(16)14-26-9-6-10-27(12-11-26)21(28)15-29-22-20(13-23)17(2)24-18(3)25-22/h4-5,7-8H,6,9-12,14-15H2,1-3H3.
What are the key properties of 2,4-dimethyl-6-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
2,4-dimethyl-6-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile has a molecular weight of 409.56 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 78902507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).