7-[(Z)-3-chlorobut-2-enyl]-8-[2-(dimethylamino)ethylamino]-1,3-dimethylpurine-2,6-dione

C15H23ClN6O2 — CID 1081338

IUPAC7-[(Z)-3-chlorobut-2-enyl]-8-[2-(dimethylamino)ethylamino]-1,3-dimethylpurine-2,6-dione
SMILESC/C(Cl)=C/Cn1c(NCCN(C)C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H23ClN6O2/c1-10(16)6-8-22-11-12(18-14(22)17-7-9-19(2)3)20(4)15(24)21(5)13(11)23/h6H,7-9H2,1-5H3,(H,17,18)/b10-6-
InChIKeyYENQTICCLFZNRP-POHAHGRESA-N
MW354.84 g/mol
LogP0.55
Rot. Bonds6

About 7-[(Z)-3-chlorobut-2-enyl]-8-[2-(dimethylamino)ethylamino]-1,3-dimethylpurine-2,6-dione

7-[(Z)-3-chlorobut-2-enyl]-8-[2-(dimethylamino)ethylamino]-1,3-dimethylpurine-2,6-dione (PubChem CID 1081338) has the molecular formula C15H23ClN6O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is 7-[(Z)-3-chlorobut-2-enyl]-8-[2-(dimethylamino)ethylamino]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(Z)-3-chlorobut-2-enyl]-8-[2-(dimethylamino)ethylamino]-1,3-dimethylpurine-2,6-dione
PubChem CID1081338
Molecular FormulaC15H23ClN6O2
Molecular Weight354.84 g/mol
Exact Mass354.16
IUPAC Name7-[(Z)-3-chlorobut-2-enyl]-8-[2-(dimethylamino)ethylamino]-1,3-dimethylpurine-2,6-dione
SMILESC/C(Cl)=C/Cn1c(NCCN(C)C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H23ClN6O2/c1-10(16)6-8-22-11-12(18-14(22)17-7-9-19(2)3)20(4)15(24)21(5)13(11)23/h6H,7-9H2,1-5H3,(H,17,18)/b10-6-
InChIKeyYENQTICCLFZNRP-POHAHGRESA-N
XLogP0.55
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 5429
Paraxanthine
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Enprofylline
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3-Isobutyl-1-methylxanthine
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Isbufylline
CID 65681
Etamiphyllin
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7-(2-Chloroethyl)theophylline
CID 1882
Gsk-256073
CID 46215799
3,7-Dihydro-1,3,7,8-tetramethyl-1H-purine-2,6-dione
CID 64115
7-(2-(Dimethylamino)ethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 10612
1H-Purine-2,6-dione, 3,7-dihydro-1,3-bis(2-methylpropyl)-
CID 3048504
3,9-Dihydro-1-methyl-3-propyl-1H-purine-2,6-dione
CID 86344

Frequently Asked Questions

What is the IUPAC name of 7-[(Z)-3-chlorobut-2-enyl]-8-[2-(dimethylamino)ethylamino]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(Z)-3-chlorobut-2-enyl]-8-[2-(dimethylamino)ethylamino]-1,3-dimethylpurine-2,6-dione (CID 1081338) is 7-[(Z)-3-chlorobut-2-enyl]-8-[2-(dimethylamino)ethylamino]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(Z)-3-chlorobut-2-enyl]-8-[2-(dimethylamino)ethylamino]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(Z)-3-chlorobut-2-enyl]-8-[2-(dimethylamino)ethylamino]-1,3-dimethylpurine-2,6-dione is C/C(Cl)=C/Cn1c(NCCN(C)C)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-[(Z)-3-chlorobut-2-enyl]-8-[2-(dimethylamino)ethylamino]-1,3-dimethylpurine-2,6-dione?
The InChIKey is YENQTICCLFZNRP-POHAHGRESA-N. The full InChI is InChI=1S/C15H23ClN6O2/c1-10(16)6-8-22-11-12(18-14(22)17-7-9-19(2)3)20(4)15(24)21(5)13(11)23/h6H,7-9H2,1-5H3,(H,17,18)/b10-6-.
What are the key properties of 7-[(Z)-3-chlorobut-2-enyl]-8-[2-(dimethylamino)ethylamino]-1,3-dimethylpurine-2,6-dione?
7-[(Z)-3-chlorobut-2-enyl]-8-[2-(dimethylamino)ethylamino]-1,3-dimethylpurine-2,6-dione has a molecular weight of 354.84 g/mol, XLogP of 0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(Z)-3-chlorobut-2-enyl]-8-[2-(dimethylamino)ethylamino]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 1081338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).