7-benzyl-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione

C21H21N5O2 — CID 645065

IUPAC7-benzyl-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione
SMILESCc1cccc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)c1
InChIInChI=1S/C21H21N5O2/c1-14-8-7-11-16(12-14)22-20-23-18-17(19(27)25(3)21(28)24(18)2)26(20)13-15-9-5-4-6-10-15/h4-12H,13H2,1-3H3,(H,22,23)
InChIKeyCFIOKJRTLCPCJD-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.53
Rot. Bonds4

About 7-benzyl-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione

7-benzyl-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione (PubChem CID 645065) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 7-benzyl-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione
PubChem CID645065
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name7-benzyl-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione
SMILESCc1cccc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)c1
InChIInChI=1S/C21H21N5O2/c1-14-8-7-11-16(12-14)22-20-23-18-17(19(27)25(3)21(28)24(18)2)26(20)13-15-9-5-4-6-10-15/h4-12H,13H2,1-3H3,(H,22,23)
InChIKeyCFIOKJRTLCPCJD-UHFFFAOYSA-N
XLogP2.53
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione?
The IUPAC name of 7-benzyl-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione (CID 645065) is 7-benzyl-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione.
What is the SMILES notation for 7-benzyl-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione?
The canonical SMILES for 7-benzyl-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione is Cc1cccc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)c1.
What is the InChIKey of 7-benzyl-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione?
The InChIKey is CFIOKJRTLCPCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-14-8-7-11-16(12-14)22-20-23-18-17(19(27)25(3)21(28)24(18)2)26(20)13-15-9-5-4-6-10-15/h4-12H,13H2,1-3H3,(H,22,23).
What are the key properties of 7-benzyl-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione?
7-benzyl-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione has a molecular weight of 375.43 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione is sourced from PubChem (CID 645065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).