9-(2,3-dimethylphenyl)-3-[(2,5-dimethylphenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C26H29N5O2 — CID 16626137

IUPAC9-(2,3-dimethylphenyl)-3-[(2,5-dimethylphenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCc1ccc(C)c(Cn2c(=O)c3c(nc4n3CCCN4c3cccc(C)c3C)n(C)c2=O)c1
InChIInChI=1S/C26H29N5O2/c1-16-10-11-18(3)20(14-16)15-31-24(32)22-23(28(5)26(31)33)27-25-29(12-7-13-30(22)25)21-9-6-8-17(2)19(21)4/h6,8-11,14H,7,12-13,15H2,1-5H3
InChIKeyGTXSTRFMGPWJFR-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.72
Rot. Bonds3

About 9-(2,3-dimethylphenyl)-3-[(2,5-dimethylphenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

9-(2,3-dimethylphenyl)-3-[(2,5-dimethylphenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 16626137) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 9-(2,3-dimethylphenyl)-3-[(2,5-dimethylphenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-(2,3-dimethylphenyl)-3-[(2,5-dimethylphenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID16626137
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name9-(2,3-dimethylphenyl)-3-[(2,5-dimethylphenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCc1ccc(C)c(Cn2c(=O)c3c(nc4n3CCCN4c3cccc(C)c3C)n(C)c2=O)c1
InChIInChI=1S/C26H29N5O2/c1-16-10-11-18(3)20(14-16)15-31-24(32)22-23(28(5)26(31)33)27-25-29(12-7-13-30(22)25)21-9-6-8-17(2)19(21)4/h6,8-11,14H,7,12-13,15H2,1-5H3
InChIKeyGTXSTRFMGPWJFR-UHFFFAOYSA-N
XLogP3.72
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(2,3-dimethylphenyl)-3-[(2,5-dimethylphenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-(2,3-dimethylphenyl)-3-[(2,5-dimethylphenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 16626137) is 9-(2,3-dimethylphenyl)-3-[(2,5-dimethylphenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-(2,3-dimethylphenyl)-3-[(2,5-dimethylphenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-(2,3-dimethylphenyl)-3-[(2,5-dimethylphenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cc1ccc(C)c(Cn2c(=O)c3c(nc4n3CCCN4c3cccc(C)c3C)n(C)c2=O)c1.
What is the InChIKey of 9-(2,3-dimethylphenyl)-3-[(2,5-dimethylphenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is GTXSTRFMGPWJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-16-10-11-18(3)20(14-16)15-31-24(32)22-23(28(5)26(31)33)27-25-29(12-7-13-30(22)25)21-9-6-8-17(2)19(21)4/h6,8-11,14H,7,12-13,15H2,1-5H3.
What are the key properties of 9-(2,3-dimethylphenyl)-3-[(2,5-dimethylphenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-(2,3-dimethylphenyl)-3-[(2,5-dimethylphenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 443.55 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,3-dimethylphenyl)-3-[(2,5-dimethylphenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 16626137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).