(7S)-3-[(4-bromophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C24H24BrN5O2 — CID 41106147

About (7S)-3-[(4-bromophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

(7S)-3-[(4-bromophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 41106147) has the molecular formula C24H24BrN5O2 and a molecular weight of 494.39 g/mol. Its IUPAC name is (7S)-3-[(4-bromophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: (7S)-3-[(4-bromophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 41106147
• Molecular Formula: C24H24BrN5O2
• Molecular Weight: 494.39 g/mol
• Exact Mass: 493.11
• IUPAC Name: (7S)-3-[(4-bromophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: Cc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(Br)cc3)c(=O)n2C)cc1
• InChI: InChI=1S/C24H24BrN5O2/c1-15-4-10-19(11-5-15)28-12-16(2)13-29-20-21(26-23(28)29)27(3)24(32)30(22(20)31)14-17-6-8-18(25)9-7-17/h4-11,16H,12-14H2,1-3H3/t16-/m0/s1
• InChIKey: VHJLXBSFTTYAGA-INIZCTEOSA-N
• XLogP: 3.80
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.39
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (7S)-3-[(4-bromophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 41106147) is (7S)-3-[(4-bromophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for (7S)-3-[(4-bromophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(Br)cc3)c(=O)n2C)cc1.

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

The InChIKey is VHJLXBSFTTYAGA-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24BrN5O2/c1-15-4-10-19(11-5-15)28-12-16(2)13-29-20-21(26-23(28)29)27(3)24(32)30(22(20)31)14-17-6-8-18(25)9-7-17/h4-11,16H,12-14H2,1-3H3/t16-/m0/s1.

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

(7S)-3-[(4-bromophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 494.39 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-[(4-bromophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 41106147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).