8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione

C19H21ClN4O2 — CID 6448755

IUPAC8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(/C=C/c3cccc(Cl)c3)nc2n(CCC)c1=O
InChIInChI=1S/C19H21ClN4O2/c1-3-10-23-17-16(18(25)24(11-4-2)19(23)26)21-15(22-17)9-8-13-6-5-7-14(20)12-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,21,22)/b9-8+
InChIKeyNLKAWGYDEDANHI-CMDGGOBGSA-N
MW372.86 g/mol
LogP3.53
Rot. Bonds6

About 8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione

8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 6448755) has the molecular formula C19H21ClN4O2 and a molecular weight of 372.86 g/mol. Its IUPAC name is 8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID6448755
Molecular FormulaC19H21ClN4O2
Molecular Weight372.86 g/mol
Exact Mass372.14
IUPAC Name8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(/C=C/c3cccc(Cl)c3)nc2n(CCC)c1=O
InChIInChI=1S/C19H21ClN4O2/c1-3-10-23-17-16(18(25)24(11-4-2)19(23)26)21-15(22-17)9-8-13-6-5-7-14(20)12-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,21,22)/b9-8+
InChIKeyNLKAWGYDEDANHI-CMDGGOBGSA-N
XLogP3.53
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione (CID 6448755) is 8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(/C=C/c3cccc(Cl)c3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is NLKAWGYDEDANHI-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H21ClN4O2/c1-3-10-23-17-16(18(25)24(11-4-2)19(23)26)21-15(22-17)9-8-13-6-5-7-14(20)12-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,21,22)/b9-8+.
What are the key properties of 8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 372.86 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 6448755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).