N-(2,5-dibromophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide

C17H17Br2N5O3 — CID 55611516

IUPACN-(2,5-dibromophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
SMILESCn1c(=O)c2c(ncn2CCCC(=O)Nc2cc(Br)ccc2Br)n(C)c1=O
InChIInChI=1S/C17H17Br2N5O3/c1-22-15-14(16(26)23(2)17(22)27)24(9-20-15)7-3-4-13(25)21-12-8-10(18)5-6-11(12)19/h5-6,8-9H,3-4,7H2,1-2H3,(H,21,25)
InChIKeyYJCDUAMSQFNMEZ-UHFFFAOYSA-N
MW499.16 g/mol
LogP2.38
Rot. Bonds5

About N-(2,5-dibromophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide

N-(2,5-dibromophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide (PubChem CID 55611516) has the molecular formula C17H17Br2N5O3 and a molecular weight of 499.16 g/mol. Its IUPAC name is N-(2,5-dibromophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide.

Molecular Properties

Compound NameN-(2,5-dibromophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
PubChem CID55611516
Molecular FormulaC17H17Br2N5O3
Molecular Weight499.16 g/mol
Exact Mass496.97
IUPAC NameN-(2,5-dibromophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
SMILESCn1c(=O)c2c(ncn2CCCC(=O)Nc2cc(Br)ccc2Br)n(C)c1=O
InChIInChI=1S/C17H17Br2N5O3/c1-22-15-14(16(26)23(2)17(22)27)24(9-20-15)7-3-4-13(25)21-12-8-10(18)5-6-11(12)19/h5-6,8-9H,3-4,7H2,1-2H3,(H,21,25)
InChIKeyYJCDUAMSQFNMEZ-UHFFFAOYSA-N
XLogP2.38
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.16
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723559
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide
CID 26087298
N-[3-(4-bromoanilino)-3-oxopropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 55978201
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-5-methylphenyl)butanamide
CID 40722964
2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]benzamide
CID 9399029
N-(4-chloro-2-fluorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723752
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-ethoxyphenyl)butanamide
CID 40511732
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,6-trimethylphenyl)butanamide
CID 18775193
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylsulfanylphenyl)butanamide
CID 26995966
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-3-nitrophenyl)butanamide
CID 26737759
4-chloro-2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-N-propan-2-ylbenzamide
CID 55807120
7-[2-(2,4-dibromoanilino)ethyl]-1,3-dimethylpurine-2,6-dione
CID 24583462

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dibromophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The IUPAC name of N-(2,5-dibromophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide (CID 55611516) is N-(2,5-dibromophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide.
What is the SMILES notation for N-(2,5-dibromophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The canonical SMILES for N-(2,5-dibromophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide is Cn1c(=O)c2c(ncn2CCCC(=O)Nc2cc(Br)ccc2Br)n(C)c1=O.
What is the InChIKey of N-(2,5-dibromophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The InChIKey is YJCDUAMSQFNMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2N5O3/c1-22-15-14(16(26)23(2)17(22)27)24(9-20-15)7-3-4-13(25)21-12-8-10(18)5-6-11(12)19/h5-6,8-9H,3-4,7H2,1-2H3,(H,21,25).
What are the key properties of N-(2,5-dibromophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
N-(2,5-dibromophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide has a molecular weight of 499.16 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dibromophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide is sourced from PubChem (CID 55611516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).