7-(4-chlorophenyl)-2-[(2-chlorophenyl)methyl]-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione

C21H16Cl2N4O3 — CID 73284326

IUPAC7-(4-chlorophenyl)-2-[(2-chlorophenyl)methyl]-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCN1C(=O)N(Cc2ccccc2Cl)C(=O)C2C1N=C1OC(c3ccc(Cl)cc3)=CN12
InChIInChI=1S/C21H16Cl2N4O3/c1-25-18-17(19(28)27(21(25)29)10-13-4-2-3-5-15(13)23)26-11-16(30-20(26)24-18)12-6-8-14(22)9-7-12/h2-9,11,17-18H,10H2,1H3
InChIKeyWCFXNLTURNJSEA-UHFFFAOYSA-N
MW443.29 g/mol
LogP3.78
Rot. Bonds3

About 7-(4-chlorophenyl)-2-[(2-chlorophenyl)methyl]-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione

7-(4-chlorophenyl)-2-[(2-chlorophenyl)methyl]-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione (PubChem CID 73284326) has the molecular formula C21H16Cl2N4O3 and a molecular weight of 443.29 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-2-[(2-chlorophenyl)methyl]-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione.

Molecular Properties

Compound Name7-(4-chlorophenyl)-2-[(2-chlorophenyl)methyl]-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
PubChem CID73284326
Molecular FormulaC21H16Cl2N4O3
Molecular Weight443.29 g/mol
Exact Mass442.06
IUPAC Name7-(4-chlorophenyl)-2-[(2-chlorophenyl)methyl]-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCN1C(=O)N(Cc2ccccc2Cl)C(=O)C2C1N=C1OC(c3ccc(Cl)cc3)=CN12
InChIInChI=1S/C21H16Cl2N4O3/c1-25-18-17(19(28)27(21(25)29)10-13-4-2-3-5-15(13)23)26-11-16(30-20(26)24-18)12-6-8-14(22)9-7-12/h2-9,11,17-18H,10H2,1H3
InChIKeyWCFXNLTURNJSEA-UHFFFAOYSA-N
XLogP3.78
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-[(4-methylphenyl)methyl]-7-phenyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
CID 73283827
7-(4-chlorophenyl)-4-methyl-2-(2-oxopropyl)-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
CID 73281137
2-(2-methoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
CID 78370134
1-benzyl-8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78212821
2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281206
8-(4-benzylpiperazin-1-yl)-1-[(4-chlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 73327927
6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78370991
2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283173
6-[2-(dimethylamino)ethyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281252
methyl 2-[[1-[(4-chlorophenyl)methyl]-3,7-dimethyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
CID 73448815
2-[(2-chlorophenyl)methyl]-4,5-dimethyl-1,2,4-oxadiazolidin-3-one
CID 117061973
6-[3-(dimethylamino)propyl]-2-[(2-fluorophenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281611

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-2-[(2-chlorophenyl)methyl]-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione?
The IUPAC name of 7-(4-chlorophenyl)-2-[(2-chlorophenyl)methyl]-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione (CID 73284326) is 7-(4-chlorophenyl)-2-[(2-chlorophenyl)methyl]-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione.
What is the SMILES notation for 7-(4-chlorophenyl)-2-[(2-chlorophenyl)methyl]-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione?
The canonical SMILES for 7-(4-chlorophenyl)-2-[(2-chlorophenyl)methyl]-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione is CN1C(=O)N(Cc2ccccc2Cl)C(=O)C2C1N=C1OC(c3ccc(Cl)cc3)=CN12.
What is the InChIKey of 7-(4-chlorophenyl)-2-[(2-chlorophenyl)methyl]-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione?
The InChIKey is WCFXNLTURNJSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O3/c1-25-18-17(19(28)27(21(25)29)10-13-4-2-3-5-15(13)23)26-11-16(30-20(26)24-18)12-6-8-14(22)9-7-12/h2-9,11,17-18H,10H2,1H3.
What are the key properties of 7-(4-chlorophenyl)-2-[(2-chlorophenyl)methyl]-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione?
7-(4-chlorophenyl)-2-[(2-chlorophenyl)methyl]-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione has a molecular weight of 443.29 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-2-[(2-chlorophenyl)methyl]-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione is sourced from PubChem (CID 73284326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).