(7R)-3-[(3,4-dichlorophenyl)methyl]-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C29H25Cl2N5O3 — CID 98213825

About (7R)-3-[(3,4-dichlorophenyl)methyl]-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

(7R)-3-[(3,4-dichlorophenyl)methyl]-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 98213825) has the molecular formula C29H25Cl2N5O3 and a molecular weight of 562.46 g/mol. Its IUPAC name is (7R)-3-[(3,4-dichlorophenyl)methyl]-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: (7R)-3-[(3,4-dichlorophenyl)methyl]-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 98213825
• Molecular Formula: C29H25Cl2N5O3
• Molecular Weight: 562.46 g/mol
• Exact Mass: 561.13
• IUPAC Name: (7R)-3-[(3,4-dichlorophenyl)methyl]-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: C[C@@H]1CN(c2ccc(Oc3ccccc3)cc2)c2nc3c(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)n3C)n2C1
• InChI: InChI=1S/C29H25Cl2N5O3/c1-18-15-34(20-9-11-22(12-10-20)39-21-6-4-3-5-7-21)28-32-26-25(35(28)16-18)27(37)36(29(38)33(26)2)17-19-8-13-23(30)24(31)14-19/h3-14,18H,15-17H2,1-2H3/t18-/m1/s1
• InChIKey: HTWBLDVPQZRIBT-GOSISDBHSA-N
• XLogP: 5.83
• TPSA: 74.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.46
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (7R)-3-[(3,4-dichlorophenyl)methyl]-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 98213825) is (7R)-3-[(3,4-dichlorophenyl)methyl]-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for (7R)-3-[(3,4-dichlorophenyl)methyl]-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is C[C@@H]1CN(c2ccc(Oc3ccccc3)cc2)c2nc3c(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)n3C)n2C1.

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

The InChIKey is HTWBLDVPQZRIBT-GOSISDBHSA-N. The full InChI is InChI=1S/C29H25Cl2N5O3/c1-18-15-34(20-9-11-22(12-10-20)39-21-6-4-3-5-7-21)28-32-26-25(35(28)16-18)27(37)36(29(38)33(26)2)17-19-8-13-23(30)24(31)14-19/h3-14,18H,15-17H2,1-2H3/t18-/m1/s1.

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

(7R)-3-[(3,4-dichlorophenyl)methyl]-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 562.46 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-[(3,4-dichlorophenyl)methyl]-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 98213825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).