6-amino-1-benzyl-3-methyl-5-[2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetyl]pyrimidine-2,4-dione

C28H35N5O5S — CID 4271122

IUPAC6-amino-1-benzyl-3-methyl-5-[2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetyl]pyrimidine-2,4-dione
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)c3c(N)n(Cc4ccccc4)c(=O)n(C)c3=O)CC2)c1C
InChIInChI=1S/C28H35N5O5S/c1-18-15-19(2)21(4)25(20(18)3)39(37,38)32-13-11-31(12-14-32)17-23(34)24-26(29)33(28(36)30(5)27(24)35)16-22-9-7-6-8-10-22/h6-10,15H,11-14,16-17,29H2,1-5H3
InChIKeyOSSNBQKSBRZHMH-UHFFFAOYSA-N
MW553.69 g/mol
LogP1.60
Rot. Bonds7

About 6-amino-1-benzyl-3-methyl-5-[2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetyl]pyrimidine-2,4-dione

6-amino-1-benzyl-3-methyl-5-[2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetyl]pyrimidine-2,4-dione (PubChem CID 4271122) has the molecular formula C28H35N5O5S and a molecular weight of 553.69 g/mol. Its IUPAC name is 6-amino-1-benzyl-3-methyl-5-[2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-3-methyl-5-[2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetyl]pyrimidine-2,4-dione
PubChem CID4271122
Molecular FormulaC28H35N5O5S
Molecular Weight553.69 g/mol
Exact Mass553.24
IUPAC Name6-amino-1-benzyl-3-methyl-5-[2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetyl]pyrimidine-2,4-dione
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)c3c(N)n(Cc4ccccc4)c(=O)n(C)c3=O)CC2)c1C
InChIInChI=1S/C28H35N5O5S/c1-18-15-19(2)21(4)25(20(18)3)39(37,38)32-13-11-31(12-14-32)17-23(34)24-26(29)33(28(36)30(5)27(24)35)16-22-9-7-6-8-10-22/h6-10,15H,11-14,16-17,29H2,1-5H3
InChIKeyOSSNBQKSBRZHMH-UHFFFAOYSA-N
XLogP1.60
TPSA127.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.69
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-3-methyl-5-[2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-3-methyl-5-[2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetyl]pyrimidine-2,4-dione (CID 4271122) is 6-amino-1-benzyl-3-methyl-5-[2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-3-methyl-5-[2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-3-methyl-5-[2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetyl]pyrimidine-2,4-dione is Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)c3c(N)n(Cc4ccccc4)c(=O)n(C)c3=O)CC2)c1C.
What is the InChIKey of 6-amino-1-benzyl-3-methyl-5-[2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetyl]pyrimidine-2,4-dione?
The InChIKey is OSSNBQKSBRZHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5S/c1-18-15-19(2)21(4)25(20(18)3)39(37,38)32-13-11-31(12-14-32)17-23(34)24-26(29)33(28(36)30(5)27(24)35)16-22-9-7-6-8-10-22/h6-10,15H,11-14,16-17,29H2,1-5H3.
What are the key properties of 6-amino-1-benzyl-3-methyl-5-[2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetyl]pyrimidine-2,4-dione?
6-amino-1-benzyl-3-methyl-5-[2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetyl]pyrimidine-2,4-dione has a molecular weight of 553.69 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-3-methyl-5-[2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 4271122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).