8-[(2-chlorophenyl)methylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C21H18Cl3N5O2 — CID 3588132

IUPAC8-[(2-chlorophenyl)methylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCc3ccccc3Cl)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIInChI=1S/C21H18Cl3N5O2/c1-27-18-17(19(30)28(2)21(27)31)29(11-12-7-8-15(23)16(24)9-12)20(26-18)25-10-13-5-3-4-6-14(13)22/h3-9H,10-11H2,1-2H3,(H,25,26)
InChIKeyAJONMONTUCNUGE-UHFFFAOYSA-N
MW478.77 g/mol
LogP4.05
Rot. Bonds5

About 8-[(2-chlorophenyl)methylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-[(2-chlorophenyl)methylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 3588132) has the molecular formula C21H18Cl3N5O2 and a molecular weight of 478.77 g/mol. Its IUPAC name is 8-[(2-chlorophenyl)methylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2-chlorophenyl)methylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID3588132
Molecular FormulaC21H18Cl3N5O2
Molecular Weight478.77 g/mol
Exact Mass477.05
IUPAC Name8-[(2-chlorophenyl)methylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCc3ccccc3Cl)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIInChI=1S/C21H18Cl3N5O2/c1-27-18-17(19(30)28(2)21(27)31)29(11-12-7-8-15(23)16(24)9-12)20(26-18)25-10-13-5-3-4-6-14(13)22/h3-9H,10-11H2,1-2H3,(H,25,26)
InChIKeyAJONMONTUCNUGE-UHFFFAOYSA-N
XLogP4.05
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.77
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[(2-chlorophenyl)methylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

8-(1,3-benzodioxol-5-ylmethylamino)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 657745
7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione
CID 3296384
8-[2-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 171363049
8-[[(2R)-butan-2-yl]amino]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 987983
8-[(4-chlorophenyl)methylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4874740
8-[(4-chlorophenyl)methylamino]-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 3779306
8-(benzylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4034820
8-[(2-chlorophenyl)methylamino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 3856941
8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 989632
7-[(2,5-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-phenylbutylamino)purine-2,6-dione
CID 71029597
7-benzyl-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 839657
2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethylazanium
CID 7005213

Frequently Asked Questions

What is the IUPAC name of 8-[(2-chlorophenyl)methylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[(2-chlorophenyl)methylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 3588132) is 8-[(2-chlorophenyl)methylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(2-chlorophenyl)methylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[(2-chlorophenyl)methylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NCc3ccccc3Cl)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O.
What is the InChIKey of 8-[(2-chlorophenyl)methylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is AJONMONTUCNUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3N5O2/c1-27-18-17(19(30)28(2)21(27)31)29(11-12-7-8-15(23)16(24)9-12)20(26-18)25-10-13-5-3-4-6-14(13)22/h3-9H,10-11H2,1-2H3,(H,25,26).
What are the key properties of 8-[(2-chlorophenyl)methylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-[(2-chlorophenyl)methylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 478.77 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chlorophenyl)methylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3588132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).