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

C19H24N5O4+ — CID 167999061

IUPAC9-(2,5-dimethoxyphenyl)-3-ethyl-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCCN1C(=O)C2C(=NC3=[N+]2CCCN3c2cc(OC)ccc2OC)N(C)C1=O
InChIInChI=1S/C19H24N5O4/c1-5-22-17(25)15-16(21(2)19(22)26)20-18-23(9-6-10-24(15)18)13-11-12(27-3)7-8-14(13)28-4/h7-8,11,15H,5-6,9-10H2,1-4H3/q+1
InChIKeyCIBFTDRTLHOSJM-UHFFFAOYSA-N
MW386.43 g/mol
LogP0.98
Rot. Bonds4

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

9-(2,5-dimethoxyphenyl)-3-ethyl-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione (PubChem CID 167999061) has the molecular formula C19H24N5O4+ and a molecular weight of 386.43 g/mol. Its IUPAC name is 9-(2,5-dimethoxyphenyl)-3-ethyl-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione.

Molecular Properties

Compound Name9-(2,5-dimethoxyphenyl)-3-ethyl-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
PubChem CID167999061
Molecular FormulaC19H24N5O4+
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Name9-(2,5-dimethoxyphenyl)-3-ethyl-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCCN1C(=O)C2C(=NC3=[N+]2CCCN3c2cc(OC)ccc2OC)N(C)C1=O
InChIInChI=1S/C19H24N5O4/c1-5-22-17(25)15-16(21(2)19(22)26)20-18-23(9-6-10-24(15)18)13-11-12(27-3)7-8-14(13)28-4/h7-8,11,15H,5-6,9-10H2,1-4H3/q+1
InChIKeyCIBFTDRTLHOSJM-UHFFFAOYSA-N
XLogP0.98
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-(2-methoxyphenyl)-1-methyl-3-(2-methylprop-2-enyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167999213
9-(4-methoxyphenyl)-1-methyl-3-(3-methylbutyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 156591255
6-(2-ethoxyphenyl)-2-ethyl-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78415745
9-(4-ethoxyphenyl)-1-methyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167999281
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-propyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78369644
6-(4-ethoxyphenyl)-4-methyl-2-(2-methylpropyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78368245
6-(4-ethoxyphenyl)-4-methyl-2-(2-piperidin-1-ylethyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 74732625
8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-7-[(4-methoxyphenyl)methyl]-3-methyl-5H-purin-7-ium-2,6-dione
CID 74773854
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
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-methyl-9-(3-methylphenyl)-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167999294

Frequently Asked Questions

What is the IUPAC name of 9-(2,5-dimethoxyphenyl)-3-ethyl-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The IUPAC name of 9-(2,5-dimethoxyphenyl)-3-ethyl-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione (CID 167999061) is 9-(2,5-dimethoxyphenyl)-3-ethyl-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione.
What is the SMILES notation for 9-(2,5-dimethoxyphenyl)-3-ethyl-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The canonical SMILES for 9-(2,5-dimethoxyphenyl)-3-ethyl-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione is CCN1C(=O)C2C(=NC3=[N+]2CCCN3c2cc(OC)ccc2OC)N(C)C1=O.
What is the InChIKey of 9-(2,5-dimethoxyphenyl)-3-ethyl-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The InChIKey is CIBFTDRTLHOSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N5O4/c1-5-22-17(25)15-16(21(2)19(22)26)20-18-23(9-6-10-24(15)18)13-11-12(27-3)7-8-14(13)28-4/h7-8,11,15H,5-6,9-10H2,1-4H3/q+1.
What are the key properties of 9-(2,5-dimethoxyphenyl)-3-ethyl-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
9-(2,5-dimethoxyphenyl)-3-ethyl-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione has a molecular weight of 386.43 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,5-dimethoxyphenyl)-3-ethyl-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione is sourced from PubChem (CID 167999061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).