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

C25H27FN5O2+ — CID 74722497

IUPAC9-(3,5-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCc1cc(C)cc(N2CC(C)C[N+]3=C2N=C2C3C(=O)N(Cc3ccc(F)cc3)C(=O)N2C)c1
InChIInChI=1S/C25H27FN5O2/c1-15-9-16(2)11-20(10-15)29-12-17(3)13-30-21-22(27-24(29)30)28(4)25(33)31(23(21)32)14-18-5-7-19(26)8-6-18/h5-11,17,21H,12-14H2,1-4H3/q+1
InChIKeyMKHKITUAEFIAPM-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.14
Rot. Bonds3

About 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

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 (PubChem CID 74722497) has the molecular formula C25H27FN5O2+ and a molecular weight of 448.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-(3,5-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
PubChem CID74722497
Molecular FormulaC25H27FN5O2+
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name9-(3,5-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCc1cc(C)cc(N2CC(C)C[N+]3=C2N=C2C3C(=O)N(Cc3ccc(F)cc3)C(=O)N2C)c1
InChIInChI=1S/C25H27FN5O2/c1-15-9-16(2)11-20(10-15)29-12-17(3)13-30-21-22(27-24(29)30)28(4)25(33)31(23(21)32)14-18-5-7-19(26)8-6-18/h5-11,17,21H,12-14H2,1-4H3/q+1
InChIKeyMKHKITUAEFIAPM-UHFFFAOYSA-N
XLogP3.14
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
9-cyclohexyl-3-[(4-fluorophenyl)methyl]-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167998752
6-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78317844
9-(4-ethoxyphenyl)-1,7-dimethyl-3-(2-methylpropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167999245
1-[(4-fluorophenyl)methyl]-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338200
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
2-[9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-3-yl]acetic acid
CID 78413788
6-(4-fluorophenyl)-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78373265
8-(3,5-dimethylpyrazol-1-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
CID 73338061
8-(3,5-dimethylpyrazol-1-yl)-7-(2-ethoxyethyl)-1-[(4-fluorophenyl)methyl]-3-methyl-5H-purin-7-ium-2,6-dione
CID 73338153

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)cc(N2CC(C)C[N+]3=C2N=C2C3C(=O)N(Cc3ccc(F)cc3)C(=O)N2C)c1.
What is the InChIKey of 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?
The InChIKey is MKHKITUAEFIAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN5O2/c1-15-9-16(2)11-20(10-15)29-12-17(3)13-30-21-22(27-24(29)30)28(4)25(33)31(23(21)32)14-18-5-7-19(26)8-6-18/h5-11,17,21H,12-14H2,1-4H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 448.52 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 74722497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).