8-(4-methoxyphenyl)-1,3-dipropyl-7H-purine-2,6-dione

C18H22N4O3 — CID 14000461

IUPAC8-(4-methoxyphenyl)-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OC)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C18H22N4O3/c1-4-10-21-16-14(17(23)22(11-5-2)18(21)24)19-15(20-16)12-6-8-13(25-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,19,20)
InChIKeyJRWGEHUXXHRROS-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.38
Rot. Bonds6

About 8-(4-methoxyphenyl)-1,3-dipropyl-7H-purine-2,6-dione

8-(4-methoxyphenyl)-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 14000461) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 8-(4-methoxyphenyl)-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(4-methoxyphenyl)-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID14000461
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name8-(4-methoxyphenyl)-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OC)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C18H22N4O3/c1-4-10-21-16-14(17(23)22(11-5-2)18(21)24)19-15(20-16)12-6-8-13(25-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,19,20)
InChIKeyJRWGEHUXXHRROS-UHFFFAOYSA-N
XLogP2.38
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methoxyphenyl)-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-(4-methoxyphenyl)-1,3-dipropyl-7H-purine-2,6-dione (CID 14000461) is 8-(4-methoxyphenyl)-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(4-methoxyphenyl)-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(4-methoxyphenyl)-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3ccc(OC)cc3)nc2n(CCC)c1=O.
What is the InChIKey of 8-(4-methoxyphenyl)-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is JRWGEHUXXHRROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-4-10-21-16-14(17(23)22(11-5-2)18(21)24)19-15(20-16)12-6-8-13(25-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,19,20).
What are the key properties of 8-(4-methoxyphenyl)-1,3-dipropyl-7H-purine-2,6-dione?
8-(4-methoxyphenyl)-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 342.40 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methoxyphenyl)-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 14000461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).