6-amino-5-[benzyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1-butylpyrimidine-2,4-dione

C22H32N6O5S — CID 30871138

IUPAC6-amino-5-[benzyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1-butylpyrimidine-2,4-dione
SMILESCCCCn1c(N)c(N(CC(=O)N2CCN(S(C)(=O)=O)CC2)Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H32N6O5S/c1-3-4-10-28-20(23)19(21(30)24-22(28)31)26(15-17-8-6-5-7-9-17)16-18(29)25-11-13-27(14-12-25)34(2,32)33/h5-9H,3-4,10-16,23H2,1-2H3,(H,24,30,31)
InChIKeyAPCBADRSEMMJMN-UHFFFAOYSA-N
MW492.60 g/mol
LogP0.03
Rot. Bonds9

About 6-amino-5-[benzyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1-butylpyrimidine-2,4-dione

6-amino-5-[benzyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1-butylpyrimidine-2,4-dione (PubChem CID 30871138) has the molecular formula C22H32N6O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is 6-amino-5-[benzyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1-butylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[benzyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1-butylpyrimidine-2,4-dione
PubChem CID30871138
Molecular FormulaC22H32N6O5S
Molecular Weight492.60 g/mol
Exact Mass492.22
IUPAC Name6-amino-5-[benzyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1-butylpyrimidine-2,4-dione
SMILESCCCCn1c(N)c(N(CC(=O)N2CCN(S(C)(=O)=O)CC2)Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H32N6O5S/c1-3-4-10-28-20(23)19(21(30)24-22(28)31)26(15-17-8-6-5-7-9-17)16-18(29)25-11-13-27(14-12-25)34(2,32)33/h5-9H,3-4,10-16,23H2,1-2H3,(H,24,30,31)
InChIKeyAPCBADRSEMMJMN-UHFFFAOYSA-N
XLogP0.03
TPSA141.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-amino-5-[benzyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1-butylpyrimidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]acetyl]piperazine-1-carboxylate
CID 34651964
6-amino-5-[benzyl-(2-morpholin-4-yl-2-oxoethyl)amino]-1-butylpyrimidine-2,4-dione
CID 34651310
6-amino-1-butyl-5-[[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]pyrimidine-2,4-dione
CID 55500133
6-amino-1-benzyl-5-[benzyl-(2-oxo-2-piperidin-1-ylethyl)amino]pyrimidine-2,4-dione
CID 34646419
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(1-phenylethyl)acetamide
CID 43061837
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
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
6-amino-5-[benzyl-[2-(4-chlorophenyl)sulfonylethyl]amino]-1-butylpyrimidine-2,4-dione
CID 30871068
6-amino-1-butyl-5-[ethyl-[[4-(hydroxymethyl)phenyl]methyl]amino]pyrimidine-2,4-dione
CID 110009359

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[benzyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1-butylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[benzyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1-butylpyrimidine-2,4-dione (CID 30871138) is 6-amino-5-[benzyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1-butylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[benzyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1-butylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[benzyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1-butylpyrimidine-2,4-dione is CCCCn1c(N)c(N(CC(=O)N2CCN(S(C)(=O)=O)CC2)Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-5-[benzyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1-butylpyrimidine-2,4-dione?
The InChIKey is APCBADRSEMMJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O5S/c1-3-4-10-28-20(23)19(21(30)24-22(28)31)26(15-17-8-6-5-7-9-17)16-18(29)25-11-13-27(14-12-25)34(2,32)33/h5-9H,3-4,10-16,23H2,1-2H3,(H,24,30,31).
What are the key properties of 6-amino-5-[benzyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1-butylpyrimidine-2,4-dione?
6-amino-5-[benzyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1-butylpyrimidine-2,4-dione has a molecular weight of 492.60 g/mol, XLogP of 0.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[benzyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1-butylpyrimidine-2,4-dione is sourced from PubChem (CID 30871138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).