(7R)-9-(4-bromophenyl)-1,7-dimethyl-3-(2-oxopropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C19H20BrN5O3 — CID 40954069

About (7R)-9-(4-bromophenyl)-1,7-dimethyl-3-(2-oxopropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

(7R)-9-(4-bromophenyl)-1,7-dimethyl-3-(2-oxopropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 40954069) has the molecular formula C19H20BrN5O3 and a molecular weight of 446.31 g/mol. Its IUPAC name is (7R)-9-(4-bromophenyl)-1,7-dimethyl-3-(2-oxopropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: (7R)-9-(4-bromophenyl)-1,7-dimethyl-3-(2-oxopropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 40954069
• Molecular Formula: C19H20BrN5O3
• Molecular Weight: 446.31 g/mol
• Exact Mass: 445.07
• IUPAC Name: (7R)-9-(4-bromophenyl)-1,7-dimethyl-3-(2-oxopropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: CC(=O)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(Br)cc2)n(C)c1=O
• InChI: InChI=1S/C19H20BrN5O3/c1-11-8-23(14-6-4-13(20)5-7-14)18-21-16-15(24(18)9-11)17(27)25(10-12(2)26)19(28)22(16)3/h4-7,11H,8-10H2,1-3H3/t11-/m1/s1
• InChIKey: GPNZGMLXUIDHAX-LLVKDONJSA-N
• XLogP: 2.04
• TPSA: 82.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.31
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (7R)-9-(4-bromophenyl)-1,7-dimethyl-3-(2-oxopropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The IUPAC name of (7R)-9-(4-bromophenyl)-1,7-dimethyl-3-(2-oxopropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 40954069) is (7R)-9-(4-bromophenyl)-1,7-dimethyl-3-(2-oxopropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

What is the SMILES notation for (7R)-9-(4-bromophenyl)-1,7-dimethyl-3-(2-oxopropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The canonical SMILES for (7R)-9-(4-bromophenyl)-1,7-dimethyl-3-(2-oxopropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CC(=O)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(Br)cc2)n(C)c1=O.

What is the InChIKey of (7R)-9-(4-bromophenyl)-1,7-dimethyl-3-(2-oxopropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The InChIKey is GPNZGMLXUIDHAX-LLVKDONJSA-N. The full InChI is InChI=1S/C19H20BrN5O3/c1-11-8-23(14-6-4-13(20)5-7-14)18-21-16-15(24(18)9-11)17(27)25(10-12(2)26)19(28)22(16)3/h4-7,11H,8-10H2,1-3H3/t11-/m1/s1.

What are the key properties of (7R)-9-(4-bromophenyl)-1,7-dimethyl-3-(2-oxopropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

(7R)-9-(4-bromophenyl)-1,7-dimethyl-3-(2-oxopropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 446.31 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-9-(4-bromophenyl)-1,7-dimethyl-3-(2-oxopropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 40954069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).