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

C25H27FN5O2+ — CID 74730896

IUPAC9-(4-fluorophenyl)-1,7-dimethyl-3-(3-phenylpropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCC1CN(c2ccc(F)cc2)C2=[N+](C1)C1C(=O)N(CCCc3ccccc3)C(=O)N(C)C1=N2
InChIInChI=1S/C25H27FN5O2/c1-17-15-30(20-12-10-19(26)11-13-20)24-27-22-21(31(24)16-17)23(32)29(25(33)28(22)2)14-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-13,17,21H,6,9,14-16H2,1-2H3/q+1
InChIKeyXABQCHKTTPFDFY-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.96
Rot. Bonds5

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

9-(4-fluorophenyl)-1,7-dimethyl-3-(3-phenylpropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione (PubChem CID 74730896) has the molecular formula C25H27FN5O2+ and a molecular weight of 448.52 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-1,7-dimethyl-3-(3-phenylpropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione.

Molecular Properties

Compound Name9-(4-fluorophenyl)-1,7-dimethyl-3-(3-phenylpropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
PubChem CID74730896
Molecular FormulaC25H27FN5O2+
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name9-(4-fluorophenyl)-1,7-dimethyl-3-(3-phenylpropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCC1CN(c2ccc(F)cc2)C2=[N+](C1)C1C(=O)N(CCCc3ccccc3)C(=O)N(C)C1=N2
InChIInChI=1S/C25H27FN5O2/c1-17-15-30(20-12-10-19(26)11-13-20)24-27-22-21(31(24)16-17)23(32)29(25(33)28(22)2)14-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-13,17,21H,6,9,14-16H2,1-2H3/q+1
InChIKeyXABQCHKTTPFDFY-UHFFFAOYSA-N
XLogP2.96
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.96
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

9-(3,5-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 74722497
1,7-dimethyl-9-(3-methylphenyl)-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 74563226
6-(4-fluorophenyl)-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78373265
9-(3,5-dimethylphenyl)-1,7-dimethyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 73276746
2-[9-(3-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-3-yl]acetamide
CID 167999303
9-cyclohexyl-1,7-dimethyl-3-propyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167998941
9-cyclohexyl-3-[(4-fluorophenyl)methyl]-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167998752
9-(4-bromophenyl)-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167997943
1-(4-fluorophenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one
CID 24716469
9-(4-methoxyphenyl)-1-methyl-3-(3-methylbutyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 156591255
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
6-(2-ethoxyphenyl)-2-ethyl-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78415745

Frequently Asked Questions

What is the IUPAC name of 9-(4-fluorophenyl)-1,7-dimethyl-3-(3-phenylpropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The IUPAC name of 9-(4-fluorophenyl)-1,7-dimethyl-3-(3-phenylpropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione (CID 74730896) is 9-(4-fluorophenyl)-1,7-dimethyl-3-(3-phenylpropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione.
What is the SMILES notation for 9-(4-fluorophenyl)-1,7-dimethyl-3-(3-phenylpropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The canonical SMILES for 9-(4-fluorophenyl)-1,7-dimethyl-3-(3-phenylpropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione is CC1CN(c2ccc(F)cc2)C2=[N+](C1)C1C(=O)N(CCCc3ccccc3)C(=O)N(C)C1=N2.
What is the InChIKey of 9-(4-fluorophenyl)-1,7-dimethyl-3-(3-phenylpropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The InChIKey is XABQCHKTTPFDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN5O2/c1-17-15-30(20-12-10-19(26)11-13-20)24-27-22-21(31(24)16-17)23(32)29(25(33)28(22)2)14-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-13,17,21H,6,9,14-16H2,1-2H3/q+1.
What are the key properties of 9-(4-fluorophenyl)-1,7-dimethyl-3-(3-phenylpropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
9-(4-fluorophenyl)-1,7-dimethyl-3-(3-phenylpropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione has a molecular weight of 448.52 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorophenyl)-1,7-dimethyl-3-(3-phenylpropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione is sourced from PubChem (CID 74730896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).