2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

C19H21FN5O2+ — CID 78413630

IUPAC2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCc1c[n+]2c(n1C(C)C)N=C1C2C(=O)N(Cc2ccccc2F)C(=O)N1C
InChIInChI=1S/C19H21FN5O2/c1-11(2)25-12(3)9-23-15-16(21-18(23)25)22(4)19(27)24(17(15)26)10-13-7-5-6-8-14(13)20/h5-9,11,15H,10H2,1-4H3/q+1
InChIKeyUCWNUKZNQVHMMS-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.48
Rot. Bonds3

About 2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (PubChem CID 78413630) has the molecular formula C19H21FN5O2+ and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
PubChem CID78413630
Molecular FormulaC19H21FN5O2+
Molecular Weight370.41 g/mol
Exact Mass370.17
IUPAC Name2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCc1c[n+]2c(n1C(C)C)N=C1C2C(=O)N(Cc2ccccc2F)C(=O)N1C
InChIInChI=1S/C19H21FN5O2/c1-11(2)25-12(3)9-23-15-16(21-18(23)25)22(4)19(27)24(17(15)26)10-13-7-5-6-8-14(13)20/h5-9,11,15H,10H2,1-4H3/q+1
InChIKeyUCWNUKZNQVHMMS-UHFFFAOYSA-N
XLogP2.48
TPSA61.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4,7,8-trimethyl-2-[(2-methylphenyl)methyl]-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78413714
ethyl 3-(6-butan-2-yl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate
CID 73448608
6-butan-2-yl-2-[(E)-but-2-enyl]-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 167999325
2-butyl-6-ethyl-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73281012
2,6-bis(2-methoxyethyl)-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328374
6-cyclopentyl-4,7-dimethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78508191
ethyl 2-[4,7-dimethyl-2-(3-methylbutyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl]acetate
CID 73281605
6-(2-ethoxyphenyl)-4,7-dimethyl-2-(2-methylpropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78461475
6-[(4-fluorophenyl)methyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78305622
6-ethyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73326730
7-benzyl-3,9-dimethyl-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73280144
methyl 3-(4,7-dimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate
CID 73326742

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (CID 78413630) is 2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is Cc1c[n+]2c(n1C(C)C)N=C1C2C(=O)N(Cc2ccccc2F)C(=O)N1C.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The InChIKey is UCWNUKZNQVHMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN5O2/c1-11(2)25-12(3)9-23-15-16(21-18(23)25)22(4)19(27)24(17(15)26)10-13-7-5-6-8-14(13)20/h5-9,11,15H,10H2,1-4H3/q+1.
What are the key properties of 2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione has a molecular weight of 370.41 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is sourced from PubChem (CID 78413630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).