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

C23H23FN5O2+ — CID 2037071

IUPAC9-(4-fluorophenyl)-1-methyl-3-[(2-methylphenyl)methyl]-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCc1ccccc1Cn1c(=O)c2c([nH]c3[n+]2CCCN3c2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C23H22FN5O2/c1-15-6-3-4-7-16(15)14-29-21(30)19-20(26(2)23(29)31)25-22-27(12-5-13-28(19)22)18-10-8-17(24)9-11-18/h3-4,6-11H,5,12-14H2,1-2H3/p+1
InChIKeyQSGAUUUJCKCLAV-UHFFFAOYSA-O
MW420.47 g/mol
LogP2.35
Rot. Bonds3

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

9-(4-fluorophenyl)-1-methyl-3-[(2-methylphenyl)methyl]-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione (PubChem CID 2037071) has the molecular formula C23H23FN5O2+ and a molecular weight of 420.47 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-1-methyl-3-[(2-methylphenyl)methyl]-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione.

Molecular Properties

Compound Name9-(4-fluorophenyl)-1-methyl-3-[(2-methylphenyl)methyl]-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
PubChem CID2037071
Molecular FormulaC23H23FN5O2+
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name9-(4-fluorophenyl)-1-methyl-3-[(2-methylphenyl)methyl]-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCc1ccccc1Cn1c(=O)c2c([nH]c3[n+]2CCCN3c2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C23H22FN5O2/c1-15-6-3-4-7-16(15)14-29-21(30)19-20(26(2)23(29)31)25-22-27(12-5-13-28(19)22)18-10-8-17(24)9-11-18/h3-4,6-11H,5,12-14H2,1-2H3/p+1
InChIKeyQSGAUUUJCKCLAV-UHFFFAOYSA-O
XLogP2.35
TPSA66.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.35
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

3-ethyl-9-(4-fluorophenyl)-1-methyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 2028962
(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
(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)-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
(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)-3-butyl-9-(4-ethylphenyl)-1,7-dimethyl-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 2015887
9-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16626360
(7S)-9-(4-fluorophenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40941742
(7S)-9-(4-ethylphenyl)-1,7-dimethyl-3-[(2-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40929323
ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrimidine-5-carboxylate
CID 157053537
(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
3-[(2-chlorophenyl)methyl]-9-(4-ethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3589565

Frequently Asked Questions

What is the IUPAC name of 9-(4-fluorophenyl)-1-methyl-3-[(2-methylphenyl)methyl]-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The IUPAC name of 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) is 9-(4-fluorophenyl)-1-methyl-3-[(2-methylphenyl)methyl]-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione.
What is the SMILES notation for 9-(4-fluorophenyl)-1-methyl-3-[(2-methylphenyl)methyl]-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The canonical SMILES for 9-(4-fluorophenyl)-1-methyl-3-[(2-methylphenyl)methyl]-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione is Cc1ccccc1Cn1c(=O)c2c([nH]c3[n+]2CCCN3c2ccc(F)cc2)n(C)c1=O.
What is the InChIKey of 9-(4-fluorophenyl)-1-methyl-3-[(2-methylphenyl)methyl]-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The InChIKey is QSGAUUUJCKCLAV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22FN5O2/c1-15-6-3-4-7-16(15)14-29-21(30)19-20(26(2)23(29)31)25-22-27(12-5-13-28(19)22)18-10-8-17(24)9-11-18/h3-4,6-11H,5,12-14H2,1-2H3/p+1.
What are the key properties of 9-(4-fluorophenyl)-1-methyl-3-[(2-methylphenyl)methyl]-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
9-(4-fluorophenyl)-1-methyl-3-[(2-methylphenyl)methyl]-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione has a molecular weight of 420.47 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorophenyl)-1-methyl-3-[(2-methylphenyl)methyl]-6,7,8,10-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione is sourced from PubChem (CID 2037071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).