7-[(2,5-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-phenylbutylamino)purine-2,6-dione

C24H25Cl2N5O2 — CID 71029597

IUPAC7-[(2,5-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-phenylbutylamino)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCCCc3ccccc3)n2Cc2cc(Cl)ccc2Cl)n(C)c1=O
InChIInChI=1S/C24H25Cl2N5O2/c1-29-21-20(22(32)30(2)24(29)33)31(15-17-14-18(25)11-12-19(17)26)23(28-21)27-13-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,11-12,14H,6-7,10,13,15H2,1-2H3,(H,27,28)
InChIKeyJKIASABGQCOZQO-UHFFFAOYSA-N
MW486.40 g/mol
LogP4.22
Rot. Bonds8

About 7-[(2,5-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-phenylbutylamino)purine-2,6-dione

7-[(2,5-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-phenylbutylamino)purine-2,6-dione (PubChem CID 71029597) has the molecular formula C24H25Cl2N5O2 and a molecular weight of 486.40 g/mol. Its IUPAC name is 7-[(2,5-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-phenylbutylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2,5-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-phenylbutylamino)purine-2,6-dione
PubChem CID71029597
Molecular FormulaC24H25Cl2N5O2
Molecular Weight486.40 g/mol
Exact Mass485.14
IUPAC Name7-[(2,5-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-phenylbutylamino)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCCCc3ccccc3)n2Cc2cc(Cl)ccc2Cl)n(C)c1=O
InChIInChI=1S/C24H25Cl2N5O2/c1-29-21-20(22(32)30(2)24(29)33)31(15-17-14-18(25)11-12-19(17)26)23(28-21)27-13-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,11-12,14H,6-7,10,13,15H2,1-2H3,(H,27,28)
InChIKeyJKIASABGQCOZQO-UHFFFAOYSA-N
XLogP4.22
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-[2-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 171363049
7-[(2-chloro-5-methoxyphenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione
CID 4007494
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 3747505
8-(butylamino)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3657906
7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione
CID 3660868
7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione
CID 3296384
8-[(2-chlorophenyl)methylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3588132
7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione
CID 663234
2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethylazanium
CID 7005213
8-(2-aminoethylamino)-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 5037021
8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 706637
7-[(2-chloro-5-methoxyphenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 7006946

Frequently Asked Questions

What is the IUPAC name of 7-[(2,5-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-phenylbutylamino)purine-2,6-dione?
The IUPAC name of 7-[(2,5-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-phenylbutylamino)purine-2,6-dione (CID 71029597) is 7-[(2,5-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-phenylbutylamino)purine-2,6-dione.
What is the SMILES notation for 7-[(2,5-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-phenylbutylamino)purine-2,6-dione?
The canonical SMILES for 7-[(2,5-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-phenylbutylamino)purine-2,6-dione is Cn1c(=O)c2c(nc(NCCCCc3ccccc3)n2Cc2cc(Cl)ccc2Cl)n(C)c1=O.
What is the InChIKey of 7-[(2,5-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-phenylbutylamino)purine-2,6-dione?
The InChIKey is JKIASABGQCOZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N5O2/c1-29-21-20(22(32)30(2)24(29)33)31(15-17-14-18(25)11-12-19(17)26)23(28-21)27-13-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,11-12,14H,6-7,10,13,15H2,1-2H3,(H,27,28).
What are the key properties of 7-[(2,5-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-phenylbutylamino)purine-2,6-dione?
7-[(2,5-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-phenylbutylamino)purine-2,6-dione has a molecular weight of 486.40 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,5-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-phenylbutylamino)purine-2,6-dione is sourced from PubChem (CID 71029597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).