3-ethyl-9-(4-fluorophenyl)-1-methyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione

C17H19FN5O2+ — CID 2028962

IUPAC3-ethyl-9-(4-fluorophenyl)-1-methyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCCn1c(=O)c2c([nH]c3[n+]2CCCN3c2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C17H18FN5O2/c1-3-21-15(24)13-14(20(2)17(21)25)19-16-22(9-4-10-23(13)16)12-7-5-11(18)6-8-12/h5-8H,3-4,9-10H2,1-2H3/p+1
InChIKeyPZCXWHJYMASWPX-UHFFFAOYSA-O
MW344.37 g/mol
LogP1.02
Rot. Bonds2

About 3-ethyl-9-(4-fluorophenyl)-1-methyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione

3-ethyl-9-(4-fluorophenyl)-1-methyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione (PubChem CID 2028962) has the molecular formula C17H19FN5O2+ and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-ethyl-9-(4-fluorophenyl)-1-methyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione.

Molecular Properties

Compound Name3-ethyl-9-(4-fluorophenyl)-1-methyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
PubChem CID2028962
Molecular FormulaC17H19FN5O2+
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name3-ethyl-9-(4-fluorophenyl)-1-methyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCCn1c(=O)c2c([nH]c3[n+]2CCCN3c2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C17H18FN5O2/c1-3-21-15(24)13-14(20(2)17(21)25)19-16-22(9-4-10-23(13)16)12-7-5-11(18)6-8-12/h5-8H,3-4,9-10H2,1-2H3/p+1
InChIKeyPZCXWHJYMASWPX-UHFFFAOYSA-O
XLogP1.02
TPSA66.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-(4-fluorophenyl)-1-methyl-3-[(2-methylphenyl)methyl]-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 2037071
3-ethyl-9-(4-fluorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4891153
(7S)-1,7-dimethyl-9-(4-methylphenyl)-3-propyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 2010181
(7S)-3-butyl-9-(4-ethylphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 2015887
(7R)-3-(2-ethoxyethyl)-1,7-dimethyl-9-(4-methylphenyl)-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 2030325
(7S)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-propyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 2015409
(7S)-3-(2-ethoxyethyl)-9-(4-methoxyphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 2010900
(7S)-9-(3,4-dimethylphenyl)-3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 2027027
9-(4-chlorophenyl)-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3846804
2-[9-(4-fluorophenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetohydrazide
CID 7585872
1-ethyl-3-(4-fluorophenyl)imidazolidin-2-one
CID 23201880
1-(4-fluorophenyl)-3,3-dimethylpiperidin-2-one
CID 146432816

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-9-(4-fluorophenyl)-1-methyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The IUPAC name of 3-ethyl-9-(4-fluorophenyl)-1-methyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione (CID 2028962) is 3-ethyl-9-(4-fluorophenyl)-1-methyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione.
What is the SMILES notation for 3-ethyl-9-(4-fluorophenyl)-1-methyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The canonical SMILES for 3-ethyl-9-(4-fluorophenyl)-1-methyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione is CCn1c(=O)c2c([nH]c3[n+]2CCCN3c2ccc(F)cc2)n(C)c1=O.
What is the InChIKey of 3-ethyl-9-(4-fluorophenyl)-1-methyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The InChIKey is PZCXWHJYMASWPX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18FN5O2/c1-3-21-15(24)13-14(20(2)17(21)25)19-16-22(9-4-10-23(13)16)12-7-5-11(18)6-8-12/h5-8H,3-4,9-10H2,1-2H3/p+1.
What are the key properties of 3-ethyl-9-(4-fluorophenyl)-1-methyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
3-ethyl-9-(4-fluorophenyl)-1-methyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione has a molecular weight of 344.37 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-9-(4-fluorophenyl)-1-methyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione is sourced from PubChem (CID 2028962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).