(7R)-1,7-dimethyl-9-(3-methylphenyl)-3-(2-methylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C21H25N5O2 — CID 7523567

About (7R)-1,7-dimethyl-9-(3-methylphenyl)-3-(2-methylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

(7R)-1,7-dimethyl-9-(3-methylphenyl)-3-(2-methylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 7523567) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is (7R)-1,7-dimethyl-9-(3-methylphenyl)-3-(2-methylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: (7R)-1,7-dimethyl-9-(3-methylphenyl)-3-(2-methylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 7523567
• Molecular Formula: C21H25N5O2
• Molecular Weight: 379.46 g/mol
• Exact Mass: 379.20
• IUPAC Name: (7R)-1,7-dimethyl-9-(3-methylphenyl)-3-(2-methylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cccc(C)c2)n(C)c1=O
• InChI: InChI=1S/C21H25N5O2/c1-13(2)10-26-19(27)17-18(23(5)21(26)28)22-20-24(11-15(4)12-25(17)20)16-8-6-7-14(3)9-16/h6-9,15H,1,10-12H2,2-5H3/t15-/m1/s1
• InChIKey: HPBHFOTYBAOABY-OAHLLOKOSA-N
• XLogP: 2.57
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.46
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (7R)-1,7-dimethyl-9-(3-methylphenyl)-3-(2-methylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 7523567) is (7R)-1,7-dimethyl-9-(3-methylphenyl)-3-(2-methylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for (7R)-1,7-dimethyl-9-(3-methylphenyl)-3-(2-methylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cccc(C)c2)n(C)c1=O.

What is the InChIKey of (7R)-1,7-dimethyl-9-(3-methylphenyl)-3-(2-methylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The InChIKey is HPBHFOTYBAOABY-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-13(2)10-26-19(27)17-18(23(5)21(26)28)22-20-24(11-15(4)12-25(17)20)16-8-6-7-14(3)9-16/h6-9,15H,1,10-12H2,2-5H3/t15-/m1/s1.

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

(7R)-1,7-dimethyl-9-(3-methylphenyl)-3-(2-methylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 379.46 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-1,7-dimethyl-9-(3-methylphenyl)-3-(2-methylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 7523567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).