7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione

C15H20ClN5O2 — CID 6341368

IUPAC7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
SMILESC/C(Cl)=C\Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H20ClN5O2/c1-10(16)6-9-21-11-12(17-14(21)20-7-4-5-8-20)18(2)15(23)19(3)13(11)22/h6H,4-5,7-9H2,1-3H3/b10-6+
InChIKeyTZXLROIEGGQFOO-UXBLZVDNSA-N
MW337.81 g/mol
LogP1.18
Rot. Bonds3

About 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione

7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione (PubChem CID 6341368) has the molecular formula C15H20ClN5O2 and a molecular weight of 337.81 g/mol. Its IUPAC name is 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
PubChem CID6341368
Molecular FormulaC15H20ClN5O2
Molecular Weight337.81 g/mol
Exact Mass337.13
IUPAC Name7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
SMILESC/C(Cl)=C\Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H20ClN5O2/c1-10(16)6-9-21-11-12(17-14(21)20-7-4-5-8-20)18(2)15(23)19(3)13(11)22/h6H,4-5,7-9H2,1-3H3/b10-6+
InChIKeyTZXLROIEGGQFOO-UXBLZVDNSA-N
XLogP1.18
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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3,7-Dimethyl-1-propargylxanthine
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7-(2-Chloroethyl)theophylline
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8-Ethoxy-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
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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
7-Allyl-1,3-dimethylxanthine
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3,7-Dihydro-3,7-dimethyl-1-(2-propen-1-yl)-1H-purine-2,6-dione
CID 237430

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The IUPAC name of 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione (CID 6341368) is 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione is C/C(Cl)=C\Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The InChIKey is TZXLROIEGGQFOO-UXBLZVDNSA-N. The full InChI is InChI=1S/C15H20ClN5O2/c1-10(16)6-9-21-11-12(17-14(21)20-7-4-5-8-20)18(2)15(23)19(3)13(11)22/h6H,4-5,7-9H2,1-3H3/b10-6+.
What are the key properties of 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione?
7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione has a molecular weight of 337.81 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 6341368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).