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

C19H22ClN5O2 — CID 5389756

IUPAC7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione
SMILESC/C(Cl)=C\Cn1c(NCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H22ClN5O2/c1-13(20)10-12-25-15-16(23(2)19(27)24(3)17(15)26)22-18(25)21-11-9-14-7-5-4-6-8-14/h4-8,10H,9,11-12H2,1-3H3,(H,21,22)/b13-10+
InChIKeyKWMZBBBMSTVLLF-JLHYYAGUSA-N
MW387.87 g/mol
LogP2.23
Rot. Bonds6

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

7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione (PubChem CID 5389756) has the molecular formula C19H22ClN5O2 and a molecular weight of 387.87 g/mol. Its IUPAC name is 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione
PubChem CID5389756
Molecular FormulaC19H22ClN5O2
Molecular Weight387.87 g/mol
Exact Mass387.15
IUPAC Name7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione
SMILESC/C(Cl)=C\Cn1c(NCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H22ClN5O2/c1-13(20)10-12-25-15-16(23(2)19(27)24(3)17(15)26)22-18(25)21-11-9-14-7-5-4-6-8-14/h4-8,10H,9,11-12H2,1-3H3,(H,21,22)/b13-10+
InChIKeyKWMZBBBMSTVLLF-JLHYYAGUSA-N
XLogP2.23
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione?
The IUPAC name of 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione (CID 5389756) is 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione.
What is the SMILES notation for 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione?
The canonical SMILES for 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione is C/C(Cl)=C\Cn1c(NCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione?
The InChIKey is KWMZBBBMSTVLLF-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H22ClN5O2/c1-13(20)10-12-25-15-16(23(2)19(27)24(3)17(15)26)22-18(25)21-11-9-14-7-5-4-6-8-14/h4-8,10H,9,11-12H2,1-3H3,(H,21,22)/b13-10+.
What are the key properties of 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione?
7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione has a molecular weight of 387.87 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 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-(2-phenylethylamino)purine-2,6-dione is sourced from PubChem (CID 5389756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).