7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione

C19H22BrN5O3 — CID 2815785

IUPAC7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCC3CCCO3)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C19H22BrN5O3/c1-23-16-15(17(26)24(2)19(23)27)25(11-12-5-3-6-13(20)9-12)18(22-16)21-10-14-7-4-8-28-14/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3,(H,21,22)
InChIKeyOFCXDXRRFOYHER-UHFFFAOYSA-N
MW448.32 g/mol
LogP1.84
Rot. Bonds5

About 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione (PubChem CID 2815785) has the molecular formula C19H22BrN5O3 and a molecular weight of 448.32 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione
PubChem CID2815785
Molecular FormulaC19H22BrN5O3
Molecular Weight448.32 g/mol
Exact Mass447.09
IUPAC Name7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCC3CCCO3)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C19H22BrN5O3/c1-23-16-15(17(26)24(2)19(23)27)25(11-12-5-3-6-13(20)9-12)18(22-16)21-10-14-7-4-8-28-14/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3,(H,21,22)
InChIKeyOFCXDXRRFOYHER-UHFFFAOYSA-N
XLogP1.84
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione (CID 2815785) is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione is Cn1c(=O)c2c(nc(NCC3CCCO3)n2Cc2cccc(Br)c2)n(C)c1=O.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione?
The InChIKey is OFCXDXRRFOYHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O3/c1-23-16-15(17(26)24(2)19(23)27)25(11-12-5-3-6-13(20)9-12)18(22-16)21-10-14-7-4-8-28-14/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3,(H,21,22).
What are the key properties of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione?
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione has a molecular weight of 448.32 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(oxolan-2-ylmethylamino)purine-2,6-dione is sourced from PubChem (CID 2815785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).