9-benzyl-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;3-ethyl-9-[(4-methoxyphenyl)methyl]-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-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione;9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C91H108N25O14+ — CID 158896891

About 9-benzyl-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;3-ethyl-9-[(4-methoxyphenyl)methyl]-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-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-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-[(4-methoxyphenyl)methyl]-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-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione;9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 158896891) has the molecular formula C91H108N25O14+ and a molecular weight of 1776.03 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-[(4-methoxyphenyl)methyl]-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-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-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-[(4-methoxyphenyl)methyl]-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-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione;9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 158896891
• Molecular Formula: C91H108N25O14+
• Molecular Weight: 1776.03 g/mol
• Exact Mass: 1774.85
• IUPAC Name: 9-benzyl-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;3-ethyl-9-[(4-methoxyphenyl)methyl]-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-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-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(nc3n2CCCN3Cc2ccc(OC)cc2)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)C[N+]3=C2N=C2C3C(=O)N(C)C(=O)N2C)c1
• InChI: InChI=1S/C19H23N5O3.C19H23N5O2.C18H21N5O3.C18H22N5O3.C17H19N5O3/c1-4-23-17(25)15-16(21(2)19(23)26)20-18-22(10-5-11-24(15)18)12-13-6-8-14(27-3)9-7-13;1-3-10-24-17(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;1-19-14-13(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/h6-9H,4-5,10-12H2,1-3H3;4-6,8-9H,3,7,10-13H2,1-2H3;5-8,11H,9-10H2,1-4H3;5-8,11,14H,9-10H2,1-4H3;5-8H,4,9-10H2,1-3H3/q;;;+1
• InChIKey: DSPOLKBNEWQJIX-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 356.39 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 14
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1776.03
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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-[(4-methoxyphenyl)methyl]-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-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-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-[(4-methoxyphenyl)methyl]-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-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione;9-(4-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 158896891) is 9-benzyl-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;3-ethyl-9-[(4-methoxyphenyl)methyl]-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-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-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-[(4-methoxyphenyl)methyl]-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-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-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-[(4-methoxyphenyl)methyl]-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-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-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(nc3n2CCCN3Cc2ccc(OC)cc2)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)C[N+]3=C2N=C2C3C(=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-[(4-methoxyphenyl)methyl]-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-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-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 DSPOLKBNEWQJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3.C19H23N5O2.C18H21N5O3.C18H22N5O3.C17H19N5O3/c1-4-23-17(25)15-16(21(2)19(23)26)20-18-22(10-5-11-24(15)18)12-13-6-8-14(27-3)9-7-13;1-3-10-24-17(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;1-19-14-13(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/h6-9H,4-5,10-12H2,1-3H3;4-6,8-9H,3,7,10-13H2,1-2H3;5-8,11H,9-10H2,1-4H3;5-8,11,14H,9-10H2,1-4H3;5-8H,4,9-10H2,1-3H3/q;;;+1;.

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-[(4-methoxyphenyl)methyl]-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-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-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-[(4-methoxyphenyl)methyl]-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-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-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 1776.03 g/mol, XLogP of 6.09, 14 rotatable bonds, 0 hydrogen bond donors, and 36 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-[(4-methoxyphenyl)methyl]-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-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-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 158896891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).