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

C91H107N25O12 — CID 158917373

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

1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(4-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;1-methyl-9-(4-methylphenyl)-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 158917373) has the molecular formula C91H107N25O12 and a molecular weight of 1743.02 g/mol. Its IUPAC name is 1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(4-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;1-methyl-9-(4-methylphenyl)-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(4-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;1-methyl-9-(4-methylphenyl)-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 158917373
• Molecular Formula: C91H107N25O12
• Molecular Weight: 1743.02 g/mol
• Exact Mass: 1741.85
• IUPAC Name: 1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(4-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;1-methyl-9-(4-methylphenyl)-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: CCCn1c(=O)c2c(nc3n2CCCN3c2ccc(C)cc2)n(C)c1=O.CCc1ccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1.COc1cccc(N2CC(C)Cn3c2nc2c3c(=O)n(CCCO)c(=O)n2C)c1.Cc1ccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1.Cc1cccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1
• InChI: InChI=1S/C20H25N5O4.C19H23N5O2.C18H21N5O2.2C17H19N5O2/c1-13-11-24(14-6-4-7-15(10-14)29-3)19-21-17-16(25(19)12-13)18(27)23(8-5-9-26)20(28)22(17)2;1-4-10-24-17(25)15-16(21(3)19(24)26)20-18-22(11-5-12-23(15)18)14-8-6-13(2)7-9-14;1-4-12-5-7-13(8-6-12)22-9-11(2)10-23-14-15(19-17(22)23)21(3)18(25)20-16(14)24;1-10-4-6-12(7-5-10)21-8-11(2)9-22-13-14(18-16(21)22)20(3)17(24)19-15(13)23;1-10-5-4-6-12(7-10)21-8-11(2)9-22-13-14(18-16(21)22)20(3)17(24)19-15(13)23/h4,6-7,10,13,26H,5,8-9,11-12H2,1-3H3;6-9H,4-5,10-12H2,1-3H3;5-8,11H,4,9-10H2,1-3H3,(H,20,24,25);2*4-7,11H,8-9H2,1-3H3,(H,19,23,24)
• InChIKey: JHJYYDYHGXFMJT-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 387.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 12
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1743.02
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

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

The IUPAC name of 1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(4-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;1-methyl-9-(4-methylphenyl)-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 158917373) is 1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(4-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;1-methyl-9-(4-methylphenyl)-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for 1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(4-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;1-methyl-9-(4-methylphenyl)-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCCn1c(=O)c2c(nc3n2CCCN3c2ccc(C)cc2)n(C)c1=O.CCc1ccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1.COc1cccc(N2CC(C)Cn3c2nc2c3c(=O)n(CCCO)c(=O)n2C)c1.Cc1ccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1.Cc1cccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1.

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

The InChIKey is JHJYYDYHGXFMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4.C19H23N5O2.C18H21N5O2.2C17H19N5O2/c1-13-11-24(14-6-4-7-15(10-14)29-3)19-21-17-16(25(19)12-13)18(27)23(8-5-9-26)20(28)22(17)2;1-4-10-24-17(25)15-16(21(3)19(24)26)20-18-22(11-5-12-23(15)18)14-8-6-13(2)7-9-14;1-4-12-5-7-13(8-6-12)22-9-11(2)10-23-14-15(19-17(22)23)21(3)18(25)20-16(14)24;1-10-4-6-12(7-5-10)21-8-11(2)9-22-13-14(18-16(21)22)20(3)17(24)19-15(13)23;1-10-5-4-6-12(7-10)21-8-11(2)9-22-13-14(18-16(21)22)20(3)17(24)19-15(13)23/h4,6-7,10,13,26H,5,8-9,11-12H2,1-3H3;6-9H,4-5,10-12H2,1-3H3;5-8,11H,4,9-10H2,1-3H3,(H,20,24,25);2*4-7,11H,8-9H2,1-3H3,(H,19,23,24).

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

1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(4-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;1-methyl-9-(4-methylphenyl)-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 1743.02 g/mol, XLogP of 8.04, 12 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;9-(4-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;1-methyl-9-(4-methylphenyl)-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 158917373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).