6-amino-1-benzyl-5-[2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-3-methylpyrimidine-2,4-dione

C24H26Cl2N5O5S+ — CID 2567415

IUPAC6-amino-1-benzyl-5-[2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-3-methylpyrimidine-2,4-dione
SMILESCn1c(=O)c(C(=O)C[NH+]2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C24H25Cl2N5O5S/c1-28-23(33)21(22(27)31(24(28)34)14-16-5-3-2-4-6-16)19(32)15-29-9-11-30(12-10-29)37(35,36)20-13-17(25)7-8-18(20)26/h2-8,13H,9-12,14-15,27H2,1H3/p+1
InChIKeyLPOWUBVJWJGPRT-UHFFFAOYSA-O
MW567.48 g/mol
LogP0.26
Rot. Bonds7

About 6-amino-1-benzyl-5-[2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-3-methylpyrimidine-2,4-dione

6-amino-1-benzyl-5-[2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-3-methylpyrimidine-2,4-dione (PubChem CID 2567415) has the molecular formula C24H26Cl2N5O5S+ and a molecular weight of 567.48 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-3-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-[2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-3-methylpyrimidine-2,4-dione
PubChem CID2567415
Molecular FormulaC24H26Cl2N5O5S+
Molecular Weight567.48 g/mol
Exact Mass566.10
IUPAC Name6-amino-1-benzyl-5-[2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-3-methylpyrimidine-2,4-dione
SMILESCn1c(=O)c(C(=O)C[NH+]2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C24H25Cl2N5O5S/c1-28-23(33)21(22(27)31(24(28)34)14-16-5-3-2-4-6-16)19(32)15-29-9-11-30(12-10-29)37(35,36)20-13-17(25)7-8-18(20)26/h2-8,13H,9-12,14-15,27H2,1H3/p+1
InChIKeyLPOWUBVJWJGPRT-UHFFFAOYSA-O
XLogP0.26
TPSA128.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.48
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-amino-1-benzyl-5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-3-methylpyrimidine-2,4-dione
CID 2570548
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 5038290
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 3882676
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 4235248
6-amino-1-benzyl-5-[2-(dimethylamino)acetyl]-3-methylpyrimidine-2,4-dione
CID 2568067
N-benzhydryl-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2507952
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
CID 5079371
6-amino-1-benzyl-5-[2-[(4-chlorophenyl)methyl-cyclopropylamino]acetyl]-3-methylpyrimidine-2,4-dione
CID 55838710
6-amino-1-benzyl-5-[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione
CID 2551364
6-amino-1-benzyl-3-methyl-5-[2-(N-methylanilino)acetyl]pyrimidine-2,4-dione
CID 2685169
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] cyclopropanecarboxylate
CID 5014367
1-(2,5-dichlorophenyl)sulfonyl-4-ethylpiperazin-4-ium
CID 6957242

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-3-methylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-[2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-3-methylpyrimidine-2,4-dione (CID 2567415) is 6-amino-1-benzyl-5-[2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-3-methylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-[2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-3-methylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-[2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-3-methylpyrimidine-2,4-dione is Cn1c(=O)c(C(=O)C[NH+]2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of 6-amino-1-benzyl-5-[2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-3-methylpyrimidine-2,4-dione?
The InChIKey is LPOWUBVJWJGPRT-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25Cl2N5O5S/c1-28-23(33)21(22(27)31(24(28)34)14-16-5-3-2-4-6-16)19(32)15-29-9-11-30(12-10-29)37(35,36)20-13-17(25)7-8-18(20)26/h2-8,13H,9-12,14-15,27H2,1H3/p+1.
What are the key properties of 6-amino-1-benzyl-5-[2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-3-methylpyrimidine-2,4-dione?
6-amino-1-benzyl-5-[2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-3-methylpyrimidine-2,4-dione has a molecular weight of 567.48 g/mol, XLogP of 0.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-[2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-3-methylpyrimidine-2,4-dione is sourced from PubChem (CID 2567415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).