6-amino-5-[benzyl-[2-(4-chlorophenyl)sulfonylethyl]amino]-1-butylpyrimidine-2,4-dione

C23H27ClN4O4S — CID 30871068

IUPAC6-amino-5-[benzyl-[2-(4-chlorophenyl)sulfonylethyl]amino]-1-butylpyrimidine-2,4-dione
SMILESCCCCn1c(N)c(N(CCS(=O)(=O)c2ccc(Cl)cc2)Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H27ClN4O4S/c1-2-3-13-28-21(25)20(22(29)26-23(28)30)27(16-17-7-5-4-6-8-17)14-15-33(31,32)19-11-9-18(24)10-12-19/h4-12H,2-3,13-16,25H2,1H3,(H,26,29,30)
InChIKeyAGZBZFDAUYIHIU-UHFFFAOYSA-N
MW491.01 g/mol
LogP3.05
Rot. Bonds10

About 6-amino-5-[benzyl-[2-(4-chlorophenyl)sulfonylethyl]amino]-1-butylpyrimidine-2,4-dione

6-amino-5-[benzyl-[2-(4-chlorophenyl)sulfonylethyl]amino]-1-butylpyrimidine-2,4-dione (PubChem CID 30871068) has the molecular formula C23H27ClN4O4S and a molecular weight of 491.01 g/mol. Its IUPAC name is 6-amino-5-[benzyl-[2-(4-chlorophenyl)sulfonylethyl]amino]-1-butylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[benzyl-[2-(4-chlorophenyl)sulfonylethyl]amino]-1-butylpyrimidine-2,4-dione
PubChem CID30871068
Molecular FormulaC23H27ClN4O4S
Molecular Weight491.01 g/mol
Exact Mass490.14
IUPAC Name6-amino-5-[benzyl-[2-(4-chlorophenyl)sulfonylethyl]amino]-1-butylpyrimidine-2,4-dione
SMILESCCCCn1c(N)c(N(CCS(=O)(=O)c2ccc(Cl)cc2)Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H27ClN4O4S/c1-2-3-13-28-21(25)20(22(29)26-23(28)30)27(16-17-7-5-4-6-8-17)14-15-33(31,32)19-11-9-18(24)10-12-19/h4-12H,2-3,13-16,25H2,1H3,(H,26,29,30)
InChIKeyAGZBZFDAUYIHIU-UHFFFAOYSA-N
XLogP3.05
TPSA118.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.01
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-carbamoylpropanamide
CID 30891861
6-amino-5-[benzyl-[(2-methylphenyl)methyl]amino]-1-butylpyrimidine-2,4-dione
CID 34653306
6-amino-5-[benzyl-[(4-nitrophenyl)methyl]amino]-1-butylpyrimidine-2,4-dione
CID 33411212
6-amino-5-[benzyl-[2-(4-chlorophenoxy)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 38777857
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-benzyl-N-ethylacetamide
CID 55591424
6-amino-5-[benzyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1-butylpyrimidine-2,4-dione
CID 30871138
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-(4-chlorophenyl)sulfanylpropanamide
CID 24555130
6-amino-1-butyl-5-[ethyl-[[4-(hydroxymethyl)phenyl]methyl]amino]pyrimidine-2,4-dione
CID 110009359
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2,3-dichlorobenzamide
CID 26186362
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(1-phenylethyl)acetamide
CID 43061837
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-[(2-fluorophenyl)methyl]acetamide
CID 30871126
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(2-chloro-4-methylphenyl)acetamide
CID 34651452

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[benzyl-[2-(4-chlorophenyl)sulfonylethyl]amino]-1-butylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[benzyl-[2-(4-chlorophenyl)sulfonylethyl]amino]-1-butylpyrimidine-2,4-dione (CID 30871068) is 6-amino-5-[benzyl-[2-(4-chlorophenyl)sulfonylethyl]amino]-1-butylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[benzyl-[2-(4-chlorophenyl)sulfonylethyl]amino]-1-butylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[benzyl-[2-(4-chlorophenyl)sulfonylethyl]amino]-1-butylpyrimidine-2,4-dione is CCCCn1c(N)c(N(CCS(=O)(=O)c2ccc(Cl)cc2)Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-5-[benzyl-[2-(4-chlorophenyl)sulfonylethyl]amino]-1-butylpyrimidine-2,4-dione?
The InChIKey is AGZBZFDAUYIHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O4S/c1-2-3-13-28-21(25)20(22(29)26-23(28)30)27(16-17-7-5-4-6-8-17)14-15-33(31,32)19-11-9-18(24)10-12-19/h4-12H,2-3,13-16,25H2,1H3,(H,26,29,30).
What are the key properties of 6-amino-5-[benzyl-[2-(4-chlorophenyl)sulfonylethyl]amino]-1-butylpyrimidine-2,4-dione?
6-amino-5-[benzyl-[2-(4-chlorophenyl)sulfonylethyl]amino]-1-butylpyrimidine-2,4-dione has a molecular weight of 491.01 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[benzyl-[2-(4-chlorophenyl)sulfonylethyl]amino]-1-butylpyrimidine-2,4-dione is sourced from PubChem (CID 30871068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).