3-methyl-8-[(4-methylanilino)methyl]-7-phenacylpurine-2,6-dione

C22H21N5O3 — CID 43840181

IUPAC3-methyl-8-[(4-methylanilino)methyl]-7-phenacylpurine-2,6-dione
SMILESCc1ccc(NCc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H21N5O3/c1-14-8-10-16(11-9-14)23-12-18-24-20-19(21(29)25-22(30)26(20)2)27(18)13-17(28)15-6-4-3-5-7-15/h3-11,23H,12-13H2,1-2H3,(H,25,29,30)
InChIKeyISBBEGNNGRLIDT-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.23
Rot. Bonds6

About 3-methyl-8-[(4-methylanilino)methyl]-7-phenacylpurine-2,6-dione

3-methyl-8-[(4-methylanilino)methyl]-7-phenacylpurine-2,6-dione (PubChem CID 43840181) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 3-methyl-8-[(4-methylanilino)methyl]-7-phenacylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-[(4-methylanilino)methyl]-7-phenacylpurine-2,6-dione
PubChem CID43840181
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name3-methyl-8-[(4-methylanilino)methyl]-7-phenacylpurine-2,6-dione
SMILESCc1ccc(NCc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H21N5O3/c1-14-8-10-16(11-9-14)23-12-18-24-20-19(21(29)25-22(30)26(20)2)27(18)13-17(28)15-6-4-3-5-7-15/h3-11,23H,12-13H2,1-2H3,(H,25,29,30)
InChIKeyISBBEGNNGRLIDT-UHFFFAOYSA-N
XLogP2.23
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[(4-methylanilino)methyl]-7-phenacylpurine-2,6-dione?
The IUPAC name of 3-methyl-8-[(4-methylanilino)methyl]-7-phenacylpurine-2,6-dione (CID 43840181) is 3-methyl-8-[(4-methylanilino)methyl]-7-phenacylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-8-[(4-methylanilino)methyl]-7-phenacylpurine-2,6-dione?
The canonical SMILES for 3-methyl-8-[(4-methylanilino)methyl]-7-phenacylpurine-2,6-dione is Cc1ccc(NCc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(=O)c2ccccc2)cc1.
What is the InChIKey of 3-methyl-8-[(4-methylanilino)methyl]-7-phenacylpurine-2,6-dione?
The InChIKey is ISBBEGNNGRLIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-14-8-10-16(11-9-14)23-12-18-24-20-19(21(29)25-22(30)26(20)2)27(18)13-17(28)15-6-4-3-5-7-15/h3-11,23H,12-13H2,1-2H3,(H,25,29,30).
What are the key properties of 3-methyl-8-[(4-methylanilino)methyl]-7-phenacylpurine-2,6-dione?
3-methyl-8-[(4-methylanilino)methyl]-7-phenacylpurine-2,6-dione has a molecular weight of 403.44 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[(4-methylanilino)methyl]-7-phenacylpurine-2,6-dione is sourced from PubChem (CID 43840181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).