6,7-bis(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione

C23H21N5O4 — CID 1202727

IUPAC6,7-bis(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H21N5O4/c1-25-20-19(21(29)26(2)23(25)30)27-13-18(14-5-9-16(31-3)10-6-14)28(22(27)24-20)15-7-11-17(32-4)12-8-15/h5-13H,1-4H3
InChIKeyWEBRPBGVDGCQFO-UHFFFAOYSA-N
MW431.45 g/mol
LogP2.36
Rot. Bonds4

About 6,7-bis(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione

6,7-bis(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 1202727) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is 6,7-bis(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6,7-bis(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID1202727
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name6,7-bis(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H21N5O4/c1-25-20-19(21(29)26(2)23(25)30)27-13-18(14-5-9-16(31-3)10-6-14)28(22(27)24-20)15-7-11-17(32-4)12-8-15/h5-13H,1-4H3
InChIKeyWEBRPBGVDGCQFO-UHFFFAOYSA-N
XLogP2.36
TPSA84.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6,7-bis(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6,7-bis(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 1202727) is 6,7-bis(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6,7-bis(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6,7-bis(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione is COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 6,7-bis(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is WEBRPBGVDGCQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-25-20-19(21(29)26(2)23(25)30)27-13-18(14-5-9-16(31-3)10-6-14)28(22(27)24-20)15-7-11-17(32-4)12-8-15/h5-13H,1-4H3.
What are the key properties of 6,7-bis(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
6,7-bis(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 431.45 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 1202727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).