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

C19H21FN6O2 — CID 73338175

IUPAC7-[(2-fluorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)-4,5-dihydropurine-2,6-dione
SMILESCc1nn(C2=NC3C(C(=O)NC(=O)N3C)N2Cc2ccccc2F)c(C)c1C
InChIInChI=1S/C19H21FN6O2/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/h5-8,15-16H,9H2,1-4H3,(H,22,27,28)
InChIKeyHYCLHKWNMDKTST-UHFFFAOYSA-N
MW384.42 g/mol
LogP1.54
Rot. Bonds2

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

7-[(2-fluorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)-4,5-dihydropurine-2,6-dione (PubChem CID 73338175) has the molecular formula C19H21FN6O2 and a molecular weight of 384.42 g/mol. Its IUPAC name is 7-[(2-fluorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-fluorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)-4,5-dihydropurine-2,6-dione
PubChem CID73338175
Molecular FormulaC19H21FN6O2
Molecular Weight384.42 g/mol
Exact Mass384.17
IUPAC Name7-[(2-fluorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)-4,5-dihydropurine-2,6-dione
SMILESCc1nn(C2=NC3C(C(=O)NC(=O)N3C)N2Cc2ccccc2F)c(C)c1C
InChIInChI=1S/C19H21FN6O2/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/h5-8,15-16H,9H2,1-4H3,(H,22,27,28)
InChIKeyHYCLHKWNMDKTST-UHFFFAOYSA-N
XLogP1.54
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-[benzyl(methyl)amino]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78227852
7-[(2-chlorophenyl)methyl]-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78212631
8-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 156590361
7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78214752
7-benzyl-3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73327371
5-[(2-fluorophenyl)methyl]-1-methyl-8-(4-methylphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770094
methyl 2-[4-[3-methyl-7-[(2-methylphenyl)methyl]-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
CID 167998575
7-[(2-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78214776
8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 74806738
7-[(2-chlorophenyl)methyl]-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73281675
8-[(4-benzylpiperazin-1-yl)methyl]-3-methyl-7-[(2-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
CID 73282185
8-(2-chloroethylsulfanyl)-7-[(2-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303549

Frequently Asked Questions

What is the IUPAC name of 7-[(2-fluorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-[(2-fluorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)-4,5-dihydropurine-2,6-dione (CID 73338175) is 7-[(2-fluorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[(2-fluorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-[(2-fluorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)-4,5-dihydropurine-2,6-dione is Cc1nn(C2=NC3C(C(=O)NC(=O)N3C)N2Cc2ccccc2F)c(C)c1C.
What is the InChIKey of 7-[(2-fluorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)-4,5-dihydropurine-2,6-dione?
The InChIKey is HYCLHKWNMDKTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O2/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/h5-8,15-16H,9H2,1-4H3,(H,22,27,28).
What are the key properties of 7-[(2-fluorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)-4,5-dihydropurine-2,6-dione?
7-[(2-fluorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)-4,5-dihydropurine-2,6-dione has a molecular weight of 384.42 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-fluorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 73338175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).