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

C17H21N5O2 — CID 11198201

IUPAC8-(4-aminophenyl)-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(N)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C17H21N5O2/c1-3-9-21-15-13(16(23)22(10-4-2)17(21)24)19-14(20-15)11-5-7-12(18)8-6-11/h5-8H,3-4,9-10,18H2,1-2H3,(H,19,20)
InChIKeyOVKATKHCHDIEJO-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.96
Rot. Bonds5

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

8-(4-aminophenyl)-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 11198201) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 8-(4-aminophenyl)-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(4-aminophenyl)-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID11198201
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name8-(4-aminophenyl)-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(N)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C17H21N5O2/c1-3-9-21-15-13(16(23)22(10-4-2)17(21)24)19-14(20-15)11-5-7-12(18)8-6-11/h5-8H,3-4,9-10,18H2,1-2H3,(H,19,20)
InChIKeyOVKATKHCHDIEJO-UHFFFAOYSA-N
XLogP1.96
TPSA98.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-aminophenyl)-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-(4-aminophenyl)-1,3-dipropyl-7H-purine-2,6-dione (CID 11198201) is 8-(4-aminophenyl)-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(4-aminophenyl)-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(4-aminophenyl)-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3ccc(N)cc3)nc2n(CCC)c1=O.
What is the InChIKey of 8-(4-aminophenyl)-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is OVKATKHCHDIEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-3-9-21-15-13(16(23)22(10-4-2)17(21)24)19-14(20-15)11-5-7-12(18)8-6-11/h5-8H,3-4,9-10,18H2,1-2H3,(H,19,20).
What are the key properties of 8-(4-aminophenyl)-1,3-dipropyl-7H-purine-2,6-dione?
8-(4-aminophenyl)-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 327.39 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-aminophenyl)-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 11198201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).