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

C17H18ClN5O2 — CID 3846804

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

9-(4-chlorophenyl)-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 3846804) has the molecular formula C17H18ClN5O2 and a molecular weight of 359.82 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 9-(4-chlorophenyl)-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 3846804
• Molecular Formula: C17H18ClN5O2
• Molecular Weight: 359.82 g/mol
• Exact Mass: 359.11
• IUPAC Name: 9-(4-chlorophenyl)-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: CCn1c(=O)c2c(nc3n2CCCN3c2ccc(Cl)cc2)n(C)c1=O
• InChI: InChI=1S/C17H18ClN5O2/c1-3-21-15(24)13-14(20(2)17(21)25)19-16-22(9-4-10-23(13)16)12-7-5-11(18)6-8-12/h5-8H,3-4,9-10H2,1-2H3
• InChIKey: SPKRMCMDDPGIHE-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.82
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 9-(4-chlorophenyl)-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 3846804) is 9-(4-chlorophenyl)-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for 9-(4-chlorophenyl)-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCn1c(=O)c2c(nc3n2CCCN3c2ccc(Cl)cc2)n(C)c1=O.

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

The InChIKey is SPKRMCMDDPGIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O2/c1-3-21-15(24)13-14(20(2)17(21)25)19-16-22(9-4-10-23(13)16)12-7-5-11(18)6-8-12/h5-8H,3-4,9-10H2,1-2H3.

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

9-(4-chlorophenyl)-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 359.82 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-chlorophenyl)-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 3846804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).