3,9-bis[(E)-but-2-enyl]-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione

C17H24N5O2+ — CID 167999732

IUPAC3,9-bis[(E)-but-2-enyl]-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione
SMILESC/C=C/CN1C(=O)C2C(=NC3=[N+](C/C=C/C)CCCN32)N(C)C1=O
InChIInChI=1S/C17H24N5O2/c1-4-6-9-20-10-8-12-21-13-14(18-16(20)21)19(3)17(24)22(15(13)23)11-7-5-2/h4-7,13H,8-12H2,1-3H3/q+1/b6-4+,7-5+
InChIKeyHKYQLJFXMGYCMC-YDFGWWAZSA-N
MW330.41 g/mol
LogP0.89
Rot. Bonds4

About 3,9-bis[(E)-but-2-enyl]-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione

3,9-bis[(E)-but-2-enyl]-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione (PubChem CID 167999732) has the molecular formula C17H24N5O2+ and a molecular weight of 330.41 g/mol. Its IUPAC name is 3,9-bis[(E)-but-2-enyl]-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione.

Molecular Properties

Compound Name3,9-bis[(E)-but-2-enyl]-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione
PubChem CID167999732
Molecular FormulaC17H24N5O2+
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name3,9-bis[(E)-but-2-enyl]-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione
SMILESC/C=C/CN1C(=O)C2C(=NC3=[N+](C/C=C/C)CCCN32)N(C)C1=O
InChIInChI=1S/C17H24N5O2/c1-4-6-9-20-10-8-12-21-13-14(18-16(20)21)19(3)17(24)22(15(13)23)11-7-5-2/h4-7,13H,8-12H2,1-3H3/q+1/b6-4+,7-5+
InChIKeyHKYQLJFXMGYCMC-YDFGWWAZSA-N
XLogP0.89
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-9-(furan-2-ylmethyl)-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione
CID 167999638
6-(furan-2-ylmethyl)-4-methyl-2-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 74802414
1-[(E)-but-2-enyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 167999567
2-butyl-6-(furan-2-ylmethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73225779
2-(9-benzyl-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-3-yl)acetamide
CID 73280970
6-(furan-2-ylmethyl)-4-methyl-2-[(3-methylphenyl)methyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78313595
6-butan-2-yl-2-[(E)-but-2-enyl]-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 167999325
9-cyclohexyl-3-(2-ethoxyethyl)-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167999312
3-tert-butyl-9-methyl-1,7-bis(prop-2-enyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999590
4,7,8-trimethyl-2-prop-2-enyl-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78305481
9-cyclohexyl-3-[(4-fluorophenyl)methyl]-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167998752
3,7-dimethyl-1-phenacyl-8-piperazin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 75118152

Frequently Asked Questions

What is the IUPAC name of 3,9-bis[(E)-but-2-enyl]-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione?
The IUPAC name of 3,9-bis[(E)-but-2-enyl]-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione (CID 167999732) is 3,9-bis[(E)-but-2-enyl]-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione.
What is the SMILES notation for 3,9-bis[(E)-but-2-enyl]-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione?
The canonical SMILES for 3,9-bis[(E)-but-2-enyl]-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione is C/C=C/CN1C(=O)C2C(=NC3=[N+](C/C=C/C)CCCN32)N(C)C1=O.
What is the InChIKey of 3,9-bis[(E)-but-2-enyl]-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione?
The InChIKey is HKYQLJFXMGYCMC-YDFGWWAZSA-N. The full InChI is InChI=1S/C17H24N5O2/c1-4-6-9-20-10-8-12-21-13-14(18-16(20)21)19(3)17(24)22(15(13)23)11-7-5-2/h4-7,13H,8-12H2,1-3H3/q+1/b6-4+,7-5+.
What are the key properties of 3,9-bis[(E)-but-2-enyl]-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione?
3,9-bis[(E)-but-2-enyl]-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione has a molecular weight of 330.41 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis[(E)-but-2-enyl]-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione is sourced from PubChem (CID 167999732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).