8-[(dibenzylamino)methyl]-1,3-dimethyl-7H-purine-2,6-dione

C22H23N5O2 — CID 662855

IUPAC8-[(dibenzylamino)methyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(CN(Cc3ccccc3)Cc3ccccc3)nc2n(C)c1=O
InChIInChI=1S/C22H23N5O2/c1-25-20-19(21(28)26(2)22(25)29)23-18(24-20)15-27(13-16-9-5-3-6-10-16)14-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3,(H,23,24)
InChIKeyRWMBUUVPVLVNSN-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.16
Rot. Bonds6

About 8-[(dibenzylamino)methyl]-1,3-dimethyl-7H-purine-2,6-dione

8-[(dibenzylamino)methyl]-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 662855) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 8-[(dibenzylamino)methyl]-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(dibenzylamino)methyl]-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID662855
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name8-[(dibenzylamino)methyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(CN(Cc3ccccc3)Cc3ccccc3)nc2n(C)c1=O
InChIInChI=1S/C22H23N5O2/c1-25-20-19(21(28)26(2)22(25)29)23-18(24-20)15-27(13-16-9-5-3-6-10-16)14-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3,(H,23,24)
InChIKeyRWMBUUVPVLVNSN-UHFFFAOYSA-N
XLogP2.16
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(dibenzylamino)methyl]-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[(dibenzylamino)methyl]-1,3-dimethyl-7H-purine-2,6-dione (CID 662855) is 8-[(dibenzylamino)methyl]-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[(dibenzylamino)methyl]-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[(dibenzylamino)methyl]-1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(CN(Cc3ccccc3)Cc3ccccc3)nc2n(C)c1=O.
What is the InChIKey of 8-[(dibenzylamino)methyl]-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is RWMBUUVPVLVNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-25-20-19(21(28)26(2)22(25)29)23-18(24-20)15-27(13-16-9-5-3-6-10-16)14-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3,(H,23,24).
What are the key properties of 8-[(dibenzylamino)methyl]-1,3-dimethyl-7H-purine-2,6-dione?
8-[(dibenzylamino)methyl]-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 389.46 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(dibenzylamino)methyl]-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 662855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).