9-benzyl-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;3-ethyl-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(4-methoxyphenyl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(3-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C90H105N25O14 — CID 159321742

About 9-benzyl-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;3-ethyl-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(4-methoxyphenyl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(3-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

9-benzyl-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;3-ethyl-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(4-methoxyphenyl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(3-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 159321742) has the molecular formula C90H105N25O14 and a molecular weight of 1760.99 g/mol. Its IUPAC name is 9-benzyl-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;3-ethyl-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(4-methoxyphenyl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(3-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 9-benzyl-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;3-ethyl-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(4-methoxyphenyl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(3-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 159321742
• Molecular Formula: C90H105N25O14
• Molecular Weight: 1760.99 g/mol
• Exact Mass: 1759.83
• IUPAC Name: 9-benzyl-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;3-ethyl-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(4-methoxyphenyl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(3-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: CCCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O.CCn1c(=O)c2c(nc3n2CCCN3c2cccc(OC)c2)n(C)c1=O.COc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1.COc1ccc(N2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1.COc1cccc(N2CC(C)Cn3c2nc2c3c(=O)n(C)c(=O)n2C)c1
• InChI: InChI=1S/C19H23N5O2.3C18H21N5O3.C17H19N5O3/c1-3-10-24-17(25)15-16(21(2)19(24)26)20-18-22(11-7-12-23(15)18)13-14-8-5-4-6-9-14;1-11-9-22(12-5-7-13(26-4)8-6-12)17-19-15-14(23(17)10-11)16(24)21(3)18(25)20(15)2;1-11-9-22(12-6-5-7-13(8-12)26-4)17-19-15-14(23(17)10-11)16(24)21(3)18(25)20(15)2;1-4-21-16(24)14-15(20(2)18(21)25)19-17-22(9-6-10-23(14)17)12-7-5-8-13(11-12)26-3;1-19-14-13(15(23)20(2)17(19)24)22-10-4-9-21(16(22)18-14)11-5-7-12(25-3)8-6-11/h4-6,8-9H,3,7,10-13H2,1-2H3;2*5-8,11H,9-10H2,1-4H3;5,7-8,11H,4,6,9-10H2,1-3H3;5-8H,4,9-10H2,1-3H3
• InChIKey: LDVVIKUMUDPYRZ-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 362.22 Ų
• H-Bond Acceptors: 39
• Rotatable Bonds: 13
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1760.99
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

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

The IUPAC name of 9-benzyl-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;3-ethyl-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(4-methoxyphenyl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(3-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 159321742) is 9-benzyl-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;3-ethyl-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(4-methoxyphenyl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(3-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for 9-benzyl-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;3-ethyl-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(4-methoxyphenyl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(3-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O.CCn1c(=O)c2c(nc3n2CCCN3c2cccc(OC)c2)n(C)c1=O.COc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1.COc1ccc(N2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1.COc1cccc(N2CC(C)Cn3c2nc2c3c(=O)n(C)c(=O)n2C)c1.

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

The InChIKey is LDVVIKUMUDPYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2.3C18H21N5O3.C17H19N5O3/c1-3-10-24-17(25)15-16(21(2)19(24)26)20-18-22(11-7-12-23(15)18)13-14-8-5-4-6-9-14;1-11-9-22(12-5-7-13(26-4)8-6-12)17-19-15-14(23(17)10-11)16(24)21(3)18(25)20(15)2;1-11-9-22(12-6-5-7-13(8-12)26-4)17-19-15-14(23(17)10-11)16(24)21(3)18(25)20(15)2;1-4-21-16(24)14-15(20(2)18(21)25)19-17-22(9-6-10-23(14)17)12-7-5-8-13(11-12)26-3;1-19-14-13(15(23)20(2)17(19)24)22-10-4-9-21(16(22)18-14)11-5-7-12(25-3)8-6-11/h4-6,8-9H,3,7,10-13H2,1-2H3;2*5-8,11H,9-10H2,1-4H3;5,7-8,11H,4,6,9-10H2,1-3H3;5-8H,4,9-10H2,1-3H3.

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

9-benzyl-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;3-ethyl-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(4-methoxyphenyl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(3-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 1760.99 g/mol, XLogP of 6.63, 13 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 9-benzyl-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;3-ethyl-9-(3-methoxyphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(4-methoxyphenyl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(3-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 159321742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).