7-[(E)-but-2-enyl]-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione

C14H21N5O3 — CID 167999060

IUPAC7-[(E)-but-2-enyl]-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione
SMILESC/C=C/CN1C(N2CCOCC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C14H21N5O3/c1-3-4-5-19-10-11(17(2)14(21)16-12(10)20)15-13(19)18-6-8-22-9-7-18/h3-4,10-11H,5-9H2,1-2H3,(H,16,20,21)/b4-3+
InChIKeyNHHWVRWJDHWKPQ-ONEGZZNKSA-N
MW307.35 g/mol
LogP-0.56
Rot. Bonds2

About 7-[(E)-but-2-enyl]-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione

7-[(E)-but-2-enyl]-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione (PubChem CID 167999060) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 7-[(E)-but-2-enyl]-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[(E)-but-2-enyl]-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione
PubChem CID167999060
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC Name7-[(E)-but-2-enyl]-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione
SMILESC/C=C/CN1C(N2CCOCC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C14H21N5O3/c1-3-4-5-19-10-11(17(2)14(21)16-12(10)20)15-13(19)18-6-8-22-9-7-18/h3-4,10-11H,5-9H2,1-2H3,(H,16,20,21)/b4-3+
InChIKeyNHHWVRWJDHWKPQ-ONEGZZNKSA-N
XLogP-0.56
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-8-morpholin-4-yl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78302969
7-hexadecyl-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione
CID 78303401
3-methyl-8-(4-methylpiperidin-1-yl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione
CID 78210913
7-[(E)-but-2-enyl]-8-[(E)-but-2-enyl]sulfanyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 167999158
8-(3,5-dimethylpiperidin-1-yl)-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione
CID 78227692
7-(2-methoxyethyl)-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 78303873
3-methyl-7-pentyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 78302977
7-dodecyl-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 45053494
3-methyl-7-octyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78303083
8-(4-ethylpiperazin-1-yl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78379500
3-methyl-7-(3-methylbutyl)-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78212634
7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 74688319

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-but-2-enyl]-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-[(E)-but-2-enyl]-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione (CID 167999060) is 7-[(E)-but-2-enyl]-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[(E)-but-2-enyl]-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-[(E)-but-2-enyl]-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione is C/C=C/CN1C(N2CCOCC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 7-[(E)-but-2-enyl]-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione?
The InChIKey is NHHWVRWJDHWKPQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H21N5O3/c1-3-4-5-19-10-11(17(2)14(21)16-12(10)20)15-13(19)18-6-8-22-9-7-18/h3-4,10-11H,5-9H2,1-2H3,(H,16,20,21)/b4-3+.
What are the key properties of 7-[(E)-but-2-enyl]-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione?
7-[(E)-but-2-enyl]-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione has a molecular weight of 307.35 g/mol, XLogP of -0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-but-2-enyl]-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 167999060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).