1-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-4-(4-bromophenyl)sulfonyl-1,4-diazepane

C25H29BrN4O2S — CID 1027901

IUPAC1-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-4-(4-bromophenyl)sulfonyl-1,4-diazepane
SMILESCCc1nc(C)nc(N2CCCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1Cc1ccccc1
InChIInChI=1S/C25H29BrN4O2S/c1-3-24-23(18-20-8-5-4-6-9-20)25(28-19(2)27-24)29-14-7-15-30(17-16-29)33(31,32)22-12-10-21(26)11-13-22/h4-6,8-13H,3,7,14-18H2,1-2H3
InChIKeyRMGOMYBDAWKFCX-UHFFFAOYSA-N
MW529.50 g/mol
LogP4.60
Rot. Bonds6

About 1-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-4-(4-bromophenyl)sulfonyl-1,4-diazepane

1-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-4-(4-bromophenyl)sulfonyl-1,4-diazepane (PubChem CID 1027901) has the molecular formula C25H29BrN4O2S and a molecular weight of 529.50 g/mol. Its IUPAC name is 1-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-4-(4-bromophenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-4-(4-bromophenyl)sulfonyl-1,4-diazepane
PubChem CID1027901
Molecular FormulaC25H29BrN4O2S
Molecular Weight529.50 g/mol
Exact Mass528.12
IUPAC Name1-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-4-(4-bromophenyl)sulfonyl-1,4-diazepane
SMILESCCc1nc(C)nc(N2CCCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1Cc1ccccc1
InChIInChI=1S/C25H29BrN4O2S/c1-3-24-23(18-20-8-5-4-6-9-20)25(28-19(2)27-24)29-14-7-15-30(17-16-29)33(31,32)22-12-10-21(26)11-13-22/h4-6,8-13H,3,7,14-18H2,1-2H3
InChIKeyRMGOMYBDAWKFCX-UHFFFAOYSA-N
XLogP4.60
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.50
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-benzyl-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 1027917
1-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane
CID 4621590
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(4-bromophenyl)methanone
CID 1027502
4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidine
CID 42778525
5-benzyl-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-(4-methylphenyl)pyrimidine
CID 46131978
5-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 1030052
N-[4-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 1030233
1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
CID 1027480
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3-bromophenyl)methanone
CID 1027496
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N,N-dimethylpiperazine-1-carboxamide
CID 4144430
1-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane
CID 5198620
N-benzyl-4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 5151861

Frequently Asked Questions

What is the IUPAC name of 1-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-4-(4-bromophenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-4-(4-bromophenyl)sulfonyl-1,4-diazepane (CID 1027901) is 1-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-4-(4-bromophenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-4-(4-bromophenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-4-(4-bromophenyl)sulfonyl-1,4-diazepane is CCc1nc(C)nc(N2CCCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1Cc1ccccc1.
What is the InChIKey of 1-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-4-(4-bromophenyl)sulfonyl-1,4-diazepane?
The InChIKey is RMGOMYBDAWKFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN4O2S/c1-3-24-23(18-20-8-5-4-6-9-20)25(28-19(2)27-24)29-14-7-15-30(17-16-29)33(31,32)22-12-10-21(26)11-13-22/h4-6,8-13H,3,7,14-18H2,1-2H3.
What are the key properties of 1-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-4-(4-bromophenyl)sulfonyl-1,4-diazepane?
1-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-4-(4-bromophenyl)sulfonyl-1,4-diazepane has a molecular weight of 529.50 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-4-(4-bromophenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 1027901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).