7-[(4-fluorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C19H19FN5O3+ — CID 78212695

IUPAC7-[(4-fluorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(NCc3ccco3)=[N+]2Cc2ccc(F)cc2)N(C)C1=O
InChIInChI=1S/C19H18FN5O3/c1-23-16-15(17(26)24(2)19(23)27)25(11-12-5-7-13(20)8-6-12)18(22-16)21-10-14-4-3-9-28-14/h3-9,15H,10-11H2,1-2H3/p+1
InChIKeyNXQRROKWZCKUCF-UHFFFAOYSA-O
MW384.39 g/mol
LogP1.38
Rot. Bonds4

About 7-[(4-fluorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

7-[(4-fluorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 78212695) has the molecular formula C19H19FN5O3+ and a molecular weight of 384.39 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID78212695
Molecular FormulaC19H19FN5O3+
Molecular Weight384.39 g/mol
Exact Mass384.15
IUPAC Name7-[(4-fluorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(NCc3ccco3)=[N+]2Cc2ccc(F)cc2)N(C)C1=O
InChIInChI=1S/C19H18FN5O3/c1-23-16-15(17(26)24(2)19(23)27)25(11-12-5-7-13(20)8-6-12)18(22-16)21-10-14-4-3-9-28-14/h3-9,15H,10-11H2,1-2H3/p+1
InChIKeyNXQRROKWZCKUCF-UHFFFAOYSA-O
XLogP1.38
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[(4-fluorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione with MolForge

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Related Compounds

8-(benzylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78212618
8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78354219
8-[(4-methoxyphenyl)methylamino]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78439850
8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 78204650
7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78201470
6-(4-fluorophenyl)-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78373265
1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione
CID 156590091
8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
CID 78212941
2-N-[(4-fluorophenyl)methyl]-4-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112889108
N,7-bis(furan-2-ylmethyl)-1,3-dimethyl-2,4-dioxo-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide
CID 74782434
N-[(4-fluorophenyl)methyl]-6-(furan-2-ylmethylamino)-2-methylpyrimidine-4-carboxamide
CID 109367930
6-(furan-2-ylmethyl)-4-methyl-2-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 74802414

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 78212695) is 7-[(4-fluorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC(NCc3ccco3)=[N+]2Cc2ccc(F)cc2)N(C)C1=O.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is NXQRROKWZCKUCF-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18FN5O3/c1-23-16-15(17(26)24(2)19(23)27)25(11-12-5-7-13(20)8-6-12)18(22-16)21-10-14-4-3-9-28-14/h3-9,15H,10-11H2,1-2H3/p+1.
What are the key properties of 7-[(4-fluorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-[(4-fluorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 384.39 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78212695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).