3-(3-chlorobut-2-enyl)-1-methyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C19H20ClN5O2 — CID 1016481

About 3-(3-chlorobut-2-enyl)-1-methyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

3-(3-chlorobut-2-enyl)-1-methyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 1016481) has the molecular formula C19H20ClN5O2 and a molecular weight of 385.86 g/mol. Its IUPAC name is 3-(3-chlorobut-2-enyl)-1-methyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(3-chlorobut-2-enyl)-1-methyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 1016481
• Molecular Formula: C19H20ClN5O2
• Molecular Weight: 385.86 g/mol
• Exact Mass: 385.13
• IUPAC Name: 3-(3-chlorobut-2-enyl)-1-methyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: CC(Cl)=CCn1c(=O)c2c(nc3n2CCCN3c2ccccc2)n(C)c1=O
• InChI: InChI=1S/C19H20ClN5O2/c1-13(20)9-12-25-17(26)15-16(22(2)19(25)27)21-18-23(10-6-11-24(15)18)14-7-4-3-5-8-14/h3-5,7-9H,6,10-12H2,1-2H3
• InChIKey: DYQXCUZBZMDMGX-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.86
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorobut-2-enyl)-1-methyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The IUPAC name of 3-(3-chlorobut-2-enyl)-1-methyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 1016481) is 3-(3-chlorobut-2-enyl)-1-methyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

What is the SMILES notation for 3-(3-chlorobut-2-enyl)-1-methyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The canonical SMILES for 3-(3-chlorobut-2-enyl)-1-methyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CC(Cl)=CCn1c(=O)c2c(nc3n2CCCN3c2ccccc2)n(C)c1=O.

What is the InChIKey of 3-(3-chlorobut-2-enyl)-1-methyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The InChIKey is DYQXCUZBZMDMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2/c1-13(20)9-12-25-17(26)15-16(22(2)19(25)27)21-18-23(10-6-11-24(15)18)14-7-4-3-5-8-14/h3-5,7-9H,6,10-12H2,1-2H3.

What are the key properties of 3-(3-chlorobut-2-enyl)-1-methyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

3-(3-chlorobut-2-enyl)-1-methyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 385.86 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorobut-2-enyl)-1-methyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 1016481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).