6-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

C21H16Cl3N5O2 — CID 44894164

IUPAC6-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)n(Cc2c(Cl)cccc2Cl)c(=O)c2c1nc1n2CCN1c1ccc(Cl)cc1
InChIInChI=1S/C21H16Cl3N5O2/c1-26-18-17(19(30)29(21(26)31)11-14-15(23)3-2-4-16(14)24)28-10-9-27(20(28)25-18)13-7-5-12(22)6-8-13/h2-8H,9-11H2,1H3
InChIKeyNTGSETIOYSHHBQ-UHFFFAOYSA-N
MW476.75 g/mol
LogP4.06
Rot. Bonds3

About 6-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

6-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 44894164) has the molecular formula C21H16Cl3N5O2 and a molecular weight of 476.75 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID44894164
Molecular FormulaC21H16Cl3N5O2
Molecular Weight476.75 g/mol
Exact Mass475.04
IUPAC Name6-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)n(Cc2c(Cl)cccc2Cl)c(=O)c2c1nc1n2CCN1c1ccc(Cl)cc1
InChIInChI=1S/C21H16Cl3N5O2/c1-26-18-17(19(30)29(21(26)31)11-14-15(23)3-2-4-16(14)24)28-10-9-27(20(28)25-18)13-7-5-12(22)6-8-13/h2-8H,9-11H2,1H3
InChIKeyNTGSETIOYSHHBQ-UHFFFAOYSA-N
XLogP4.06
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.75
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2,6-dichlorophenyl)methyl]-10-(4-ethoxyphenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione
CID 44967663
3-benzyl-9-(4-chlorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3714119
2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid
CID 6485048
2-[(2-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4885644
2-[(4-chlorophenyl)methyl]-6-(3,4-dimethylphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 5074770
6-(4-chlorophenyl)-4-methyl-2-(3-phenylpropyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 5001791
3-[(4-chlorophenyl)methyl]-1-methyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3358401
9-(4-chlorophenyl)-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3846804
9-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16626360
3-[(2-chloro-6-fluorophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3943045
6-(3-chlorophenyl)-2-[(2-fluorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4896400
2-benzyl-4-methyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 44893769

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (CID 44894164) is 6-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is Cn1c(=O)n(Cc2c(Cl)cccc2Cl)c(=O)c2c1nc1n2CCN1c1ccc(Cl)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is NTGSETIOYSHHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl3N5O2/c1-26-18-17(19(30)29(21(26)31)11-14-15(23)3-2-4-16(14)24)28-10-9-27(20(28)25-18)13-7-5-12(22)6-8-13/h2-8H,9-11H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 476.75 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 44894164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).