5-[[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-6-amino-1-butylpyrimidine-2,4-dione

C23H31FN6O4 — CID 55500433

IUPAC5-[[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-6-amino-1-butylpyrimidine-2,4-dione
SMILESCCCCn1c(N)c(N(C)CC(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C23H31FN6O4/c1-4-5-8-30-21(25)20(22(33)26-23(30)34)27(3)14-19(32)29-11-9-28(10-12-29)18-7-6-16(15(2)31)13-17(18)24/h6-7,13H,4-5,8-12,14,25H2,1-3H3,(H,26,33,34)
InChIKeyXCEMSDHMZAQBSX-UHFFFAOYSA-N
MW474.54 g/mol
LogP1.05
Rot. Bonds8

About 5-[[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-6-amino-1-butylpyrimidine-2,4-dione

5-[[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-6-amino-1-butylpyrimidine-2,4-dione (PubChem CID 55500433) has the molecular formula C23H31FN6O4 and a molecular weight of 474.54 g/mol. Its IUPAC name is 5-[[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-6-amino-1-butylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-6-amino-1-butylpyrimidine-2,4-dione
PubChem CID55500433
Molecular FormulaC23H31FN6O4
Molecular Weight474.54 g/mol
Exact Mass474.24
IUPAC Name5-[[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-6-amino-1-butylpyrimidine-2,4-dione
SMILESCCCCn1c(N)c(N(C)CC(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C23H31FN6O4/c1-4-5-8-30-21(25)20(22(33)26-23(30)34)27(3)14-19(32)29-11-9-28(10-12-29)18-7-6-16(15(2)31)13-17(18)24/h6-7,13H,4-5,8-12,14,25H2,1-3H3,(H,26,33,34)
InChIKeyXCEMSDHMZAQBSX-UHFFFAOYSA-N
XLogP1.05
TPSA124.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-6-amino-1-butylpyrimidine-2,4-dione with MolForge

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Related Compounds

6-amino-1-butyl-5-[[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]pyrimidine-2,4-dione
CID 55500133
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3,4-difluorobenzamide
CID 30434613
6-amino-1-butyl-5-[[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-methylamino]pyrimidine-2,4-dione
CID 78834966
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-4-(trifluoromethyl)benzamide
CID 8917928
ethyl 4-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]acetyl]piperazine-1-carboxylate
CID 34651964
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[(4-ethoxyphenyl)methyl-methylamino]ethanone
CID 46666000
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-fluoro-N-methylanilino)acetamide
CID 55839982
6-amino-1-butyl-5-[3-hydroxypropyl(methyl)amino]pyrimidine-2,4-dione
CID 47150405
6-amino-5-[benzyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-butylpyrimidine-2,4-dione
CID 34651310
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)-2-(2-fluorophenyl)-N-methylacetamide
CID 8918069
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-bromo-5-fluoro-N-methylbenzamide
CID 46611762

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-6-amino-1-butylpyrimidine-2,4-dione?
The IUPAC name of 5-[[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-6-amino-1-butylpyrimidine-2,4-dione (CID 55500433) is 5-[[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-6-amino-1-butylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-6-amino-1-butylpyrimidine-2,4-dione?
The canonical SMILES for 5-[[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-6-amino-1-butylpyrimidine-2,4-dione is CCCCn1c(N)c(N(C)CC(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-6-amino-1-butylpyrimidine-2,4-dione?
The InChIKey is XCEMSDHMZAQBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN6O4/c1-4-5-8-30-21(25)20(22(33)26-23(30)34)27(3)14-19(32)29-11-9-28(10-12-29)18-7-6-16(15(2)31)13-17(18)24/h6-7,13H,4-5,8-12,14,25H2,1-3H3,(H,26,33,34).
What are the key properties of 5-[[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-6-amino-1-butylpyrimidine-2,4-dione?
5-[[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-6-amino-1-butylpyrimidine-2,4-dione has a molecular weight of 474.54 g/mol, XLogP of 1.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-6-amino-1-butylpyrimidine-2,4-dione is sourced from PubChem (CID 55500433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).