7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione

C19H22BrN5O3 — CID 90443835

IUPAC7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCOCC3)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C19H22BrN5O3/c1-22-17-16(18(26)23(2)19(22)27)25(11-13-4-3-5-14(20)10-13)15(21-17)12-24-6-8-28-9-7-24/h3-5,10H,6-9,11-12H2,1-2H3
InChIKeyQIHNOZXNWKCPEZ-UHFFFAOYSA-N
MW448.32 g/mol
LogP1.08
Rot. Bonds4

About 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione (PubChem CID 90443835) 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-(morpholin-4-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
PubChem CID90443835
Molecular FormulaC19H22BrN5O3
Molecular Weight448.32 g/mol
Exact Mass447.09
IUPAC Name7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCOCC3)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C19H22BrN5O3/c1-22-17-16(18(26)23(2)19(22)27)25(11-13-4-3-5-14(20)10-13)15(21-17)12-24-6-8-28-9-7-24/h3-5,10H,6-9,11-12H2,1-2H3
InChIKeyQIHNOZXNWKCPEZ-UHFFFAOYSA-N
XLogP1.08
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 51.08
H-Bond Donors ≤ 50
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-(morpholin-4-ylmethyl)purine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione (CID 90443835) is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione is Cn1c(=O)c2c(nc(CN3CCOCC3)n2Cc2cccc(Br)c2)n(C)c1=O.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione?
The InChIKey is QIHNOZXNWKCPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O3/c1-22-17-16(18(26)23(2)19(22)27)25(11-13-4-3-5-14(20)10-13)15(21-17)12-24-6-8-28-9-7-24/h3-5,10H,6-9,11-12H2,1-2H3.
What are the key properties of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione?
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione has a molecular weight of 448.32 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 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-(morpholin-4-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 90443835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).