7-(2-hydroxyethyl)-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione

C18H20N6O3 — CID 6181239

IUPAC7-(2-hydroxyethyl)-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione
SMILESCC(/C=C/c1ccccc1)=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCO
InChIInChI=1S/C18H20N6O3/c1-12(8-9-13-6-4-3-5-7-13)21-22-17-19-15-14(24(17)10-11-25)16(26)20-18(27)23(15)2/h3-9,25H,10-11H2,1-2H3,(H,19,22)(H,20,26,27)/b9-8+,21-12+
InChIKeyNCAQDGYDADRSGW-UJJPUTLFSA-N
MW368.40 g/mol
LogP0.92
Rot. Bonds6

About 7-(2-hydroxyethyl)-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione

7-(2-hydroxyethyl)-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione (PubChem CID 6181239) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is 7-(2-hydroxyethyl)-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxyethyl)-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione
PubChem CID6181239
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Name7-(2-hydroxyethyl)-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione
SMILESCC(/C=C/c1ccccc1)=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCO
InChIInChI=1S/C18H20N6O3/c1-12(8-9-13-6-4-3-5-7-13)21-22-17-19-15-14(24(17)10-11-25)16(26)20-18(27)23(15)2/h3-9,25H,10-11H2,1-2H3,(H,19,22)(H,20,26,27)/b9-8+,21-12+
InChIKeyNCAQDGYDADRSGW-UJJPUTLFSA-N
XLogP0.92
TPSA117.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-(2-hydroxyethyl)-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione with MolForge

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Related Compounds

Bamifylline
CID 16229
Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
1H-Purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, hydrochloride (1:1)
CID 68549
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
(E)-8-(3-(Trifluoromethyl)styryl)-1,3-diethyl-7-methylxanthine (6f)
CID 6448933
8-Bromo-3-methyl-7-(1-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3093800
3-Benzyl-7-ethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3681703
Stk237441
CID 2785128
L-97-1
CID 11627742
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-7-methyl-8-(2-phenylethenyl)-, (E)-
CID 6448583
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(3-fluorophenyl)ethenyl)-, (E)-
CID 6448753

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxyethyl)-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione?
The IUPAC name of 7-(2-hydroxyethyl)-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione (CID 6181239) is 7-(2-hydroxyethyl)-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione.
What is the SMILES notation for 7-(2-hydroxyethyl)-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione?
The canonical SMILES for 7-(2-hydroxyethyl)-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione is CC(/C=C/c1ccccc1)=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCO.
What is the InChIKey of 7-(2-hydroxyethyl)-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione?
The InChIKey is NCAQDGYDADRSGW-UJJPUTLFSA-N. The full InChI is InChI=1S/C18H20N6O3/c1-12(8-9-13-6-4-3-5-7-13)21-22-17-19-15-14(24(17)10-11-25)16(26)20-18(27)23(15)2/h3-9,25H,10-11H2,1-2H3,(H,19,22)(H,20,26,27)/b9-8+,21-12+.
What are the key properties of 7-(2-hydroxyethyl)-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione?
7-(2-hydroxyethyl)-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione has a molecular weight of 368.40 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxyethyl)-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione is sourced from PubChem (CID 6181239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).