7-[(2-chlorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione

C19H19ClN6O2 — CID 16855782

IUPAC7-[(2-chlorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
SMILESCc1nn(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)c(C)c1C
InChIInChI=1S/C19H19ClN6O2/c1-10-11(2)23-26(12(10)3)18-21-16-15(17(27)22-19(28)24(16)4)25(18)9-13-7-5-6-8-14(13)20/h5-8H,9H2,1-4H3,(H,22,27,28)
InChIKeyXZAKQXVSPRPVNE-UHFFFAOYSA-N
MW398.85 g/mol
LogP2.24
Rot. Bonds3

About 7-[(2-chlorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione

7-[(2-chlorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione (PubChem CID 16855782) has the molecular formula C19H19ClN6O2 and a molecular weight of 398.85 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
PubChem CID16855782
Molecular FormulaC19H19ClN6O2
Molecular Weight398.85 g/mol
Exact Mass398.13
IUPAC Name7-[(2-chlorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
SMILESCc1nn(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)c(C)c1C
InChIInChI=1S/C19H19ClN6O2/c1-10-11(2)23-26(12(10)3)18-21-16-15(17(27)22-19(28)24(16)4)25(18)9-13-7-5-6-8-14(13)20/h5-8H,9H2,1-4H3,(H,22,27,28)
InChIKeyXZAKQXVSPRPVNE-UHFFFAOYSA-N
XLogP2.24
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-7-(naphthalen-1-ylmethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855788
3-methyl-7-(2-phenylethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855795
3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855765
7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7080041
6-[(2-chlorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4895297
7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R)-1-phenylethyl]amino]purine-2,6-dione
CID 7120075
7-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione
CID 42476399
8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 16856674
7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-prop-2-enylpiperazin-1-yl)purine-2,6-dione
CID 6485093
7-[(2-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione
CID 18523857
7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methylpurine-2,6-dione
CID 7459866
8-(4-benzoylpiperazin-1-yl)-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 66491687

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione (CID 16855782) is 7-[(2-chlorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione is Cc1nn(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)c(C)c1C.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
The InChIKey is XZAKQXVSPRPVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O2/c1-10-11(2)23-26(12(10)3)18-21-16-15(17(27)22-19(28)24(16)4)25(18)9-13-7-5-6-8-14(13)20/h5-8H,9H2,1-4H3,(H,22,27,28).
What are the key properties of 7-[(2-chlorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
7-[(2-chlorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione has a molecular weight of 398.85 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione is sourced from PubChem (CID 16855782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).