8-[benzyl(methyl)amino]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione

C21H22FN5O2 — CID 78227852

IUPAC8-[benzyl(methyl)amino]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCN(Cc1ccccc1)C1=NC2C(C(=O)NC(=O)N2C)N1Cc1ccccc1F
InChIInChI=1S/C21H22FN5O2/c1-25(12-14-8-4-3-5-9-14)20-23-18-17(19(28)24-21(29)26(18)2)27(20)13-15-10-6-7-11-16(15)22/h3-11,17-18H,12-13H2,1-2H3,(H,24,28,29)
InChIKeyCNMHKBUXCMISAY-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.01
Rot. Bonds4

About 8-[benzyl(methyl)amino]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione

8-[benzyl(methyl)amino]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 78227852) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 8-[benzyl(methyl)amino]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[benzyl(methyl)amino]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID78227852
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name8-[benzyl(methyl)amino]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCN(Cc1ccccc1)C1=NC2C(C(=O)NC(=O)N2C)N1Cc1ccccc1F
InChIInChI=1S/C21H22FN5O2/c1-25(12-14-8-4-3-5-9-14)20-23-18-17(19(28)24-21(29)26(18)2)27(20)13-15-10-6-7-11-16(15)22/h3-11,17-18H,12-13H2,1-2H3,(H,24,28,29)
InChIKeyCNMHKBUXCMISAY-UHFFFAOYSA-N
XLogP2.01
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurine-2,6-dione
CID 78203249
8-[benzyl(methyl)amino]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 78212689
7-[(2-fluorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)-4,5-dihydropurine-2,6-dione
CID 73338175
8-(dimethylamino)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78203714
8-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 156590361
7-[2-(benzylamino)ethyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione
CID 78317477
8-[(dibenzylamino)methyl]-3-methyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione
CID 74725358
8-[(4-benzylpiperazin-1-yl)methyl]-3-methyl-7-[(2-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
CID 73282185
7-benzyl-3-methyl-8-prop-2-enylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78295994
8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78218188
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

Frequently Asked Questions

What is the IUPAC name of 8-[benzyl(methyl)amino]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[benzyl(methyl)amino]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione (CID 78227852) is 8-[benzyl(methyl)amino]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[benzyl(methyl)amino]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[benzyl(methyl)amino]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione is CN(Cc1ccccc1)C1=NC2C(C(=O)NC(=O)N2C)N1Cc1ccccc1F.
What is the InChIKey of 8-[benzyl(methyl)amino]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is CNMHKBUXCMISAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-25(12-14-8-4-3-5-9-14)20-23-18-17(19(28)24-21(29)26(18)2)27(20)13-15-10-6-7-11-16(15)22/h3-11,17-18H,12-13H2,1-2H3,(H,24,28,29).
What are the key properties of 8-[benzyl(methyl)amino]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione?
8-[benzyl(methyl)amino]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 395.44 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[benzyl(methyl)amino]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78227852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).