2,4,7-trimethyl-6-(3-prop-2-enoxyphenyl)purino[7,8-a]imidazole-1,3-dione

C19H19N5O3 — CID 17495709

IUPAC2,4,7-trimethyl-6-(3-prop-2-enoxyphenyl)purino[7,8-a]imidazole-1,3-dione
SMILESC=CCOc1cccc(-n2c(C)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)c1
InChIInChI=1S/C19H19N5O3/c1-5-9-27-14-8-6-7-13(10-14)24-12(2)11-23-15-16(20-18(23)24)21(3)19(26)22(4)17(15)25/h5-8,10-11H,1,9H2,2-4H3
InChIKeyGAPDSBDEEGTRKA-UHFFFAOYSA-N
MW365.39 g/mol
LogP1.55
Rot. Bonds4

About 2,4,7-trimethyl-6-(3-prop-2-enoxyphenyl)purino[7,8-a]imidazole-1,3-dione

2,4,7-trimethyl-6-(3-prop-2-enoxyphenyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 17495709) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is 2,4,7-trimethyl-6-(3-prop-2-enoxyphenyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2,4,7-trimethyl-6-(3-prop-2-enoxyphenyl)purino[7,8-a]imidazole-1,3-dione
PubChem CID17495709
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name2,4,7-trimethyl-6-(3-prop-2-enoxyphenyl)purino[7,8-a]imidazole-1,3-dione
SMILESC=CCOc1cccc(-n2c(C)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)c1
InChIInChI=1S/C19H19N5O3/c1-5-9-27-14-8-6-7-13(10-14)24-12(2)11-23-15-16(20-18(23)24)21(3)19(26)22(4)17(15)25/h5-8,10-11H,1,9H2,2-4H3
InChIKeyGAPDSBDEEGTRKA-UHFFFAOYSA-N
XLogP1.55
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,7-trimethyl-6-(3-prop-2-enoxyphenyl)purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2,4,7-trimethyl-6-(3-prop-2-enoxyphenyl)purino[7,8-a]imidazole-1,3-dione (CID 17495709) is 2,4,7-trimethyl-6-(3-prop-2-enoxyphenyl)purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2,4,7-trimethyl-6-(3-prop-2-enoxyphenyl)purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2,4,7-trimethyl-6-(3-prop-2-enoxyphenyl)purino[7,8-a]imidazole-1,3-dione is C=CCOc1cccc(-n2c(C)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)c1.
What is the InChIKey of 2,4,7-trimethyl-6-(3-prop-2-enoxyphenyl)purino[7,8-a]imidazole-1,3-dione?
The InChIKey is GAPDSBDEEGTRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-5-9-27-14-8-6-7-13(10-14)24-12(2)11-23-15-16(20-18(23)24)21(3)19(26)22(4)17(15)25/h5-8,10-11H,1,9H2,2-4H3.
What are the key properties of 2,4,7-trimethyl-6-(3-prop-2-enoxyphenyl)purino[7,8-a]imidazole-1,3-dione?
2,4,7-trimethyl-6-(3-prop-2-enoxyphenyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 365.39 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,7-trimethyl-6-(3-prop-2-enoxyphenyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 17495709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).