1-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane

C28H36N4O2S — CID 4621590

IUPAC1-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane
SMILESCc1nc(C)c(Cc2ccccc2)c(N2CCCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)n1
InChIInChI=1S/C28H36N4O2S/c1-21-26(20-23-10-7-6-8-11-23)27(30-22(2)29-21)31-16-9-17-32(19-18-31)35(33,34)25-14-12-24(13-15-25)28(3,4)5/h6-8,10-15H,9,16-20H2,1-5H3
InChIKeyGKPPFKFOHIYZJQ-UHFFFAOYSA-N
MW492.69 g/mol
LogP4.88
Rot. Bonds5

About 1-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane

1-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane (PubChem CID 4621590) has the molecular formula C28H36N4O2S and a molecular weight of 492.69 g/mol. Its IUPAC name is 1-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane
PubChem CID4621590
Molecular FormulaC28H36N4O2S
Molecular Weight492.69 g/mol
Exact Mass492.26
IUPAC Name1-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane
SMILESCc1nc(C)c(Cc2ccccc2)c(N2CCCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)n1
InChIInChI=1S/C28H36N4O2S/c1-21-26(20-23-10-7-6-8-11-23)27(30-22(2)29-21)31-16-9-17-32(19-18-31)35(33,34)25-14-12-24(13-15-25)28(3,4)5/h6-8,10-15H,9,16-20H2,1-5H3
InChIKeyGKPPFKFOHIYZJQ-UHFFFAOYSA-N
XLogP4.88
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.69
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-4-(4-bromophenyl)sulfonyl-1,4-diazepane
CID 1027901
1-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane
CID 5198620
4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidine
CID 42778525
1-(2,5-dichlorophenyl)sulfonyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepane
CID 5104023
5-[(3-fluorophenyl)methyl]-2,4-dimethyl-6-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine
CID 4090160
8-[[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]sulfonyl]quinoline
CID 3430823
5-benzyl-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-(4-methylphenyl)pyrimidine
CID 46131978
5-benzyl-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 1027917
1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42774981
3,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
CID 42675816
5-[(4-methoxyphenyl)methyl]-2,4-dimethyl-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine
CID 4172999
1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 3384769

Frequently Asked Questions

What is the IUPAC name of 1-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane (CID 4621590) is 1-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane is Cc1nc(C)c(Cc2ccccc2)c(N2CCCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)n1.
What is the InChIKey of 1-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane?
The InChIKey is GKPPFKFOHIYZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2S/c1-21-26(20-23-10-7-6-8-11-23)27(30-22(2)29-21)31-16-9-17-32(19-18-31)35(33,34)25-14-12-24(13-15-25)28(3,4)5/h6-8,10-15H,9,16-20H2,1-5H3.
What are the key properties of 1-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane?
1-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane has a molecular weight of 492.69 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 4621590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).