7-(3-chlorobut-2-enyl)-8-(diethylamino)-3-methylpurine-2,6-dione

C14H20ClN5O2 — CID 71962088

IUPAC7-(3-chlorobut-2-enyl)-8-(diethylamino)-3-methylpurine-2,6-dione
SMILESCCN(CC)c1nc2c(c(=O)[nH]c(=O)n2C)n1CC=C(C)Cl
InChIInChI=1S/C14H20ClN5O2/c1-5-19(6-2)13-16-11-10(20(13)8-7-9(3)15)12(21)17-14(22)18(11)4/h7H,5-6,8H2,1-4H3,(H,17,21,22)
InChIKeyWEIUXXAGQBIRSG-UHFFFAOYSA-N
MW325.80 g/mol
LogP1.41
Rot. Bonds5

About 7-(3-chlorobut-2-enyl)-8-(diethylamino)-3-methylpurine-2,6-dione

7-(3-chlorobut-2-enyl)-8-(diethylamino)-3-methylpurine-2,6-dione (PubChem CID 71962088) has the molecular formula C14H20ClN5O2 and a molecular weight of 325.80 g/mol. Its IUPAC name is 7-(3-chlorobut-2-enyl)-8-(diethylamino)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-(3-chlorobut-2-enyl)-8-(diethylamino)-3-methylpurine-2,6-dione
PubChem CID71962088
Molecular FormulaC14H20ClN5O2
Molecular Weight325.80 g/mol
Exact Mass325.13
IUPAC Name7-(3-chlorobut-2-enyl)-8-(diethylamino)-3-methylpurine-2,6-dione
SMILESCCN(CC)c1nc2c(c(=O)[nH]c(=O)n2C)n1CC=C(C)Cl
InChIInChI=1S/C14H20ClN5O2/c1-5-19(6-2)13-16-11-10(20(13)8-7-9(3)15)12(21)17-14(22)18(11)4/h7H,5-6,8H2,1-4H3,(H,17,21,22)
InChIKeyWEIUXXAGQBIRSG-UHFFFAOYSA-N
XLogP1.41
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-(3-chlorobut-2-enyl)-8-hydrazinyl-3-methylpurine-2,6-dione
CID 819226
2-[7-[(Z)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
CID 6920301
7-[(Z)-3-chlorobut-2-enyl]-8-[[(2S)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 42476703
8-(dibutylamino)-7-hexadecyl-3-methylpurine-2,6-dione
CID 3620637
8-(dibutylamino)-7-ethyl-3-methylpurine-2,6-dione
CID 3097484
7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurine-2,6-dione
CID 18593325
7-(3-chlorobut-2-enyl)-3-methyl-8-phenacylsulfanylpurine-2,6-dione
CID 71961828
8-(dipentylamino)-7-ethyl-3-methylpurine-2,6-dione
CID 3097485
8-(2-benzylidenehydrazinyl)-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione
CID 3104108
7-benzyl-8-[bis(hydroxymethyl)amino]-3-methylpurine-2,6-dione
CID 3761570
8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione
CID 3104096
8-bromo-7-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]-3-methylpurine-2,6-dione
CID 130445632

Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorobut-2-enyl)-8-(diethylamino)-3-methylpurine-2,6-dione?
The IUPAC name of 7-(3-chlorobut-2-enyl)-8-(diethylamino)-3-methylpurine-2,6-dione (CID 71962088) is 7-(3-chlorobut-2-enyl)-8-(diethylamino)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-(3-chlorobut-2-enyl)-8-(diethylamino)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-(3-chlorobut-2-enyl)-8-(diethylamino)-3-methylpurine-2,6-dione is CCN(CC)c1nc2c(c(=O)[nH]c(=O)n2C)n1CC=C(C)Cl.
What is the InChIKey of 7-(3-chlorobut-2-enyl)-8-(diethylamino)-3-methylpurine-2,6-dione?
The InChIKey is WEIUXXAGQBIRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN5O2/c1-5-19(6-2)13-16-11-10(20(13)8-7-9(3)15)12(21)17-14(22)18(11)4/h7H,5-6,8H2,1-4H3,(H,17,21,22).
What are the key properties of 7-(3-chlorobut-2-enyl)-8-(diethylamino)-3-methylpurine-2,6-dione?
7-(3-chlorobut-2-enyl)-8-(diethylamino)-3-methylpurine-2,6-dione has a molecular weight of 325.80 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorobut-2-enyl)-8-(diethylamino)-3-methylpurine-2,6-dione is sourced from PubChem (CID 71962088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).