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

C23H31N6O3+ — CID 74563226

IUPAC1,7-dimethyl-9-(3-methylphenyl)-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCc1cccc(N2CC(C)C[N+]3=C2N=C2C3C(=O)N(CCN3CCOCC3)C(=O)N2C)c1
InChIInChI=1S/C23H31N6O3/c1-16-5-4-6-18(13-16)28-14-17(2)15-29-19-20(24-22(28)29)25(3)23(31)27(21(19)30)8-7-26-9-11-32-12-10-26/h4-6,13,17,19H,7-12,14-15H2,1-3H3/q+1
InChIKeyVTHAYBPCGWCMMF-UHFFFAOYSA-N
MW439.54 g/mol
LogP0.83
Rot. Bonds4

About 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

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 (PubChem CID 74563226) has the molecular formula C23H31N6O3+ and a molecular weight of 439.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,7-dimethyl-9-(3-methylphenyl)-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
PubChem CID74563226
Molecular FormulaC23H31N6O3+
Molecular Weight439.54 g/mol
Exact Mass439.25
IUPAC Name1,7-dimethyl-9-(3-methylphenyl)-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCc1cccc(N2CC(C)C[N+]3=C2N=C2C3C(=O)N(CCN3CCOCC3)C(=O)N2C)c1
InChIInChI=1S/C23H31N6O3/c1-16-5-4-6-18(13-16)28-14-17(2)15-29-19-20(24-22(28)29)25(3)23(31)27(21(19)30)8-7-26-9-11-32-12-10-26/h4-6,13,17,19H,7-12,14-15H2,1-3H3/q+1
InChIKeyVTHAYBPCGWCMMF-UHFFFAOYSA-N
XLogP0.83
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 50.83
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

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
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-(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
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)-1,7-dimethyl-3-(2-methylpropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167999245
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
3,9-dimethyl-1-(2-morpholin-4-ylethyl)-7-propyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999423
6-(2-hydroxyethyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328672
3,7,9-trimethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73329036
6-(2-ethylphenyl)-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328343
3-methyl-1-(2-morpholin-4-ylethyl)-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338290

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(N2CC(C)C[N+]3=C2N=C2C3C(=O)N(CCN3CCOCC3)C(=O)N2C)c1.
What is the InChIKey of 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?
The InChIKey is VTHAYBPCGWCMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N6O3/c1-16-5-4-6-18(13-16)28-14-17(2)15-29-19-20(24-22(28)29)25(3)23(31)27(21(19)30)8-7-26-9-11-32-12-10-26/h4-6,13,17,19H,7-12,14-15H2,1-3H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 439.54 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 74563226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).