3-[(3-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C24H24ClN5O2 — CID 16812198

IUPAC3-[(3-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3cccc(Cl)c3)c(=O)n2C)c(C)c1
InChIInChI=1S/C24H24ClN5O2/c1-15-8-9-19(16(2)12-15)28-10-5-11-29-20-21(26-23(28)29)27(3)24(32)30(22(20)31)14-17-6-4-7-18(25)13-17/h4,6-9,12-13H,5,10-11,14H2,1-3H3
InChIKeyJPWUSDVKLLTZNB-UHFFFAOYSA-N
MW449.94 g/mol
LogP3.76
Rot. Bonds3

About 3-[(3-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

3-[(3-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 16812198) has the molecular formula C24H24ClN5O2 and a molecular weight of 449.94 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID16812198
Molecular FormulaC24H24ClN5O2
Molecular Weight449.94 g/mol
Exact Mass449.16
IUPAC Name3-[(3-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3cccc(Cl)c3)c(=O)n2C)c(C)c1
InChIInChI=1S/C24H24ClN5O2/c1-15-8-9-19(16(2)12-15)28-10-5-11-29-20-21(26-23(28)29)27(3)24(32)30(22(20)31)14-17-6-4-7-18(25)13-17/h4,6-9,12-13H,5,10-11,14H2,1-3H3
InChIKeyJPWUSDVKLLTZNB-UHFFFAOYSA-N
XLogP3.76
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 16812198) is 3-[(3-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3cccc(Cl)c3)c(=O)n2C)c(C)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is JPWUSDVKLLTZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2/c1-15-8-9-19(16(2)12-15)28-10-5-11-29-20-21(26-23(28)29)27(3)24(32)30(22(20)31)14-17-6-4-7-18(25)13-17/h4,6-9,12-13H,5,10-11,14H2,1-3H3.
What are the key properties of 3-[(3-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
3-[(3-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 449.94 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 16812198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).