6-amino-1-butyl-5-[[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]pyrimidine-2,4-dione

C21H29FN6O5S — CID 55500133

IUPAC6-amino-1-butyl-5-[[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]pyrimidine-2,4-dione
SMILESCCCCn1c(N)c(N(C)CC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C21H29FN6O5S/c1-3-4-9-28-19(23)18(20(30)24-21(28)31)25(2)14-17(29)26-10-12-27(13-11-26)34(32,33)16-8-6-5-7-15(16)22/h5-8H,3-4,9-14,23H2,1-2H3,(H,24,30,31)
InChIKeyGGBJDFFEBOTXKI-UHFFFAOYSA-N
MW496.57 g/mol
LogP0.03
Rot. Bonds8

About 6-amino-1-butyl-5-[[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]pyrimidine-2,4-dione

6-amino-1-butyl-5-[[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]pyrimidine-2,4-dione (PubChem CID 55500133) has the molecular formula C21H29FN6O5S and a molecular weight of 496.57 g/mol. Its IUPAC name is 6-amino-1-butyl-5-[[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-butyl-5-[[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]pyrimidine-2,4-dione
PubChem CID55500133
Molecular FormulaC21H29FN6O5S
Molecular Weight496.57 g/mol
Exact Mass496.19
IUPAC Name6-amino-1-butyl-5-[[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]pyrimidine-2,4-dione
SMILESCCCCn1c(N)c(N(C)CC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C21H29FN6O5S/c1-3-4-9-28-19(23)18(20(30)24-21(28)31)25(2)14-17(29)26-10-12-27(13-11-26)34(32,33)16-8-6-5-7-15(16)22/h5-8H,3-4,9-14,23H2,1-2H3,(H,24,30,31)
InChIKeyGGBJDFFEBOTXKI-UHFFFAOYSA-N
XLogP0.03
TPSA141.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-amino-5-[benzyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1-butylpyrimidine-2,4-dione
CID 30871138
5-[[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-6-amino-1-butylpyrimidine-2,4-dione
CID 55500433
ethyl 4-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]acetyl]piperazine-1-carboxylate
CID 34651964
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2-fluorophenyl)-N-methylacetamide
CID 8918069
6-amino-5-[benzyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-butylpyrimidine-2,4-dione
CID 34651310
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-fluoro-N-(2-methylpropyl)-3-morpholin-4-ylsulfonylbenzamide
CID 24686904
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(4-chlorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 26196304
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-fluoro-N-methylanilino)acetamide
CID 55839982
1-(2-fluorophenyl)sulfonyl-4-pentylpiperazine
CID 45369127
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
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(tert-butylcarbamoyl)acetamide
CID 55474865
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-[(2-fluorophenyl)methyl]acetamide
CID 30871126

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-butyl-5-[[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-butyl-5-[[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]pyrimidine-2,4-dione (CID 55500133) is 6-amino-1-butyl-5-[[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-butyl-5-[[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-butyl-5-[[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]pyrimidine-2,4-dione is CCCCn1c(N)c(N(C)CC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-1-butyl-5-[[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]pyrimidine-2,4-dione?
The InChIKey is GGBJDFFEBOTXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6O5S/c1-3-4-9-28-19(23)18(20(30)24-21(28)31)25(2)14-17(29)26-10-12-27(13-11-26)34(32,33)16-8-6-5-7-15(16)22/h5-8H,3-4,9-14,23H2,1-2H3,(H,24,30,31).
What are the key properties of 6-amino-1-butyl-5-[[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]pyrimidine-2,4-dione?
6-amino-1-butyl-5-[[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]pyrimidine-2,4-dione has a molecular weight of 496.57 g/mol, XLogP of 0.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-butyl-5-[[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]pyrimidine-2,4-dione is sourced from PubChem (CID 55500133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).