8-bromo-1-butyl-7-[3-(5-chloro-2-methylanilino)propyl]-3-methyl-4,5-dihydropurine-2,6-dione

C20H27BrClN5O2 — CID 167998232

IUPAC8-bromo-1-butyl-7-[3-(5-chloro-2-methylanilino)propyl]-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCCCN1C(=O)C2C(N=C(Br)N2CCCNc2cc(Cl)ccc2C)N(C)C1=O
InChIInChI=1S/C20H27BrClN5O2/c1-4-5-10-27-18(28)16-17(25(3)20(27)29)24-19(21)26(16)11-6-9-23-15-12-14(22)8-7-13(15)2/h7-8,12,16-17,23H,4-6,9-11H2,1-3H3
InChIKeyHRNULLBATZXHIU-UHFFFAOYSA-N
MW484.83 g/mol
LogP3.91
Rot. Bonds8

About 8-bromo-1-butyl-7-[3-(5-chloro-2-methylanilino)propyl]-3-methyl-4,5-dihydropurine-2,6-dione

8-bromo-1-butyl-7-[3-(5-chloro-2-methylanilino)propyl]-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 167998232) has the molecular formula C20H27BrClN5O2 and a molecular weight of 484.83 g/mol. Its IUPAC name is 8-bromo-1-butyl-7-[3-(5-chloro-2-methylanilino)propyl]-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-1-butyl-7-[3-(5-chloro-2-methylanilino)propyl]-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID167998232
Molecular FormulaC20H27BrClN5O2
Molecular Weight484.83 g/mol
Exact Mass483.10
IUPAC Name8-bromo-1-butyl-7-[3-(5-chloro-2-methylanilino)propyl]-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCCCN1C(=O)C2C(N=C(Br)N2CCCNc2cc(Cl)ccc2C)N(C)C1=O
InChIInChI=1S/C20H27BrClN5O2/c1-4-5-10-27-18(28)16-17(25(3)20(27)29)24-19(21)26(16)11-6-9-23-15-12-14(22)8-7-13(15)2/h7-8,12,16-17,23H,4-6,9-11H2,1-3H3
InChIKeyHRNULLBATZXHIU-UHFFFAOYSA-N
XLogP3.91
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.83
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 8-bromo-1-butyl-7-[3-(5-chloro-2-methylanilino)propyl]-3-methyl-4,5-dihydropurine-2,6-dione with MolForge

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Related Compounds

1-benzyl-8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78212821
2-butyl-6-(3-chloro-4-methylphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78507931
6-(3-chloro-4-methylphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413685
3-(5-chloro-2-methylanilino)propane-1-sulfonic acid
CID 12544213
6-(5-chloro-2-methylphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283112
5-chloro-N-(3,3-dimethylbutyl)-2-methylaniline
CID 63420169
3-(5-chloro-2-methylanilino)-N-pentylpropanamide
CID 109032149
2-butyl-6-(2,3-dimethylphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78507921
N-(5-chloro-2-methylphenyl)butane-1-sulfonamide
CID 6466028
N-(5-chloro-2-methylphenyl)-N',N'-dipropylethane-1,2-diamine
CID 54810001
2-bromo-4-chloro-N-decylaniline
CID 81271334
2-bromo-4-chloro-N-octylaniline
CID 81263323

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-butyl-7-[3-(5-chloro-2-methylanilino)propyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-bromo-1-butyl-7-[3-(5-chloro-2-methylanilino)propyl]-3-methyl-4,5-dihydropurine-2,6-dione (CID 167998232) is 8-bromo-1-butyl-7-[3-(5-chloro-2-methylanilino)propyl]-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-bromo-1-butyl-7-[3-(5-chloro-2-methylanilino)propyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-bromo-1-butyl-7-[3-(5-chloro-2-methylanilino)propyl]-3-methyl-4,5-dihydropurine-2,6-dione is CCCCN1C(=O)C2C(N=C(Br)N2CCCNc2cc(Cl)ccc2C)N(C)C1=O.
What is the InChIKey of 8-bromo-1-butyl-7-[3-(5-chloro-2-methylanilino)propyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is HRNULLBATZXHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrClN5O2/c1-4-5-10-27-18(28)16-17(25(3)20(27)29)24-19(21)26(16)11-6-9-23-15-12-14(22)8-7-13(15)2/h7-8,12,16-17,23H,4-6,9-11H2,1-3H3.
What are the key properties of 8-bromo-1-butyl-7-[3-(5-chloro-2-methylanilino)propyl]-3-methyl-4,5-dihydropurine-2,6-dione?
8-bromo-1-butyl-7-[3-(5-chloro-2-methylanilino)propyl]-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 484.83 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-butyl-7-[3-(5-chloro-2-methylanilino)propyl]-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 167998232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).