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

C21H26N5O3+ — CID 73276746

IUPAC9-(3,5-dimethylphenyl)-1,7-dimethyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCC(=O)CN1C(=O)C2C(=NC3=[N+]2CC(C)CN3c2cc(C)cc(C)c2)N(C)C1=O
InChIInChI=1S/C21H26N5O3/c1-12-6-13(2)8-16(7-12)24-9-14(3)10-25-17-18(22-20(24)25)23(5)21(29)26(19(17)28)11-15(4)27/h6-8,14,17H,9-11H2,1-5H3/q+1
InChIKeyKZTMQNAUDALULW-UHFFFAOYSA-N
MW396.47 g/mol
LogP1.39
Rot. Bonds3

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

9-(3,5-dimethylphenyl)-1,7-dimethyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione (PubChem CID 73276746) has the molecular formula C21H26N5O3+ and a molecular weight of 396.47 g/mol. Its IUPAC name is 9-(3,5-dimethylphenyl)-1,7-dimethyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione.

Molecular Properties

Compound Name9-(3,5-dimethylphenyl)-1,7-dimethyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
PubChem CID73276746
Molecular FormulaC21H26N5O3+
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name9-(3,5-dimethylphenyl)-1,7-dimethyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCC(=O)CN1C(=O)C2C(=NC3=[N+]2CC(C)CN3c2cc(C)cc(C)c2)N(C)C1=O
InChIInChI=1S/C21H26N5O3/c1-12-6-13(2)8-16(7-12)24-9-14(3)10-25-17-18(22-20(24)25)23(5)21(29)26(19(17)28)11-15(4)27/h6-8,14,17H,9-11H2,1-5H3/q+1
InChIKeyKZTMQNAUDALULW-UHFFFAOYSA-N
XLogP1.39
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
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
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
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
9-(4-ethoxyphenyl)-1-methyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167999281
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
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
2-(3,3-dimethyl-2-oxobutyl)-6-(2,4-dimethylphenyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73329106
9-cyclohexyl-1,7-dimethyl-3-propyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167998941
ethyl 4-[3-(2-amino-2-oxoethyl)-1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-9-yl]benzoate
CID 167998400
6-(4-ethoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78372339
ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-6-yl]benzoate
CID 78370450

Frequently Asked Questions

What is the IUPAC name of 9-(3,5-dimethylphenyl)-1,7-dimethyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The IUPAC name of 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) is 9-(3,5-dimethylphenyl)-1,7-dimethyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione.
What is the SMILES notation for 9-(3,5-dimethylphenyl)-1,7-dimethyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The canonical SMILES for 9-(3,5-dimethylphenyl)-1,7-dimethyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione is CC(=O)CN1C(=O)C2C(=NC3=[N+]2CC(C)CN3c2cc(C)cc(C)c2)N(C)C1=O.
What is the InChIKey of 9-(3,5-dimethylphenyl)-1,7-dimethyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The InChIKey is KZTMQNAUDALULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N5O3/c1-12-6-13(2)8-16(7-12)24-9-14(3)10-25-17-18(22-20(24)25)23(5)21(29)26(19(17)28)11-15(4)27/h6-8,14,17H,9-11H2,1-5H3/q+1.
What are the key properties of 9-(3,5-dimethylphenyl)-1,7-dimethyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
9-(3,5-dimethylphenyl)-1,7-dimethyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione has a molecular weight of 396.47 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,5-dimethylphenyl)-1,7-dimethyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione is sourced from PubChem (CID 73276746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).