8-[(2,3-dimethoxyphenyl)methyl-prop-2-enylamino]-1,3-dimethyl-7H-purine-2,6-dione

C19H23N5O4 — CID 3459076

IUPAC8-[(2,3-dimethoxyphenyl)methyl-prop-2-enylamino]-1,3-dimethyl-7H-purine-2,6-dione
SMILESC=CCN(Cc1cccc(OC)c1OC)c1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H23N5O4/c1-6-10-24(11-12-8-7-9-13(27-4)15(12)28-5)18-20-14-16(21-18)22(2)19(26)23(3)17(14)25/h6-9H,1,10-11H2,2-5H3,(H,20,21)
InChIKeyCKPWHGXURJCMFS-UHFFFAOYSA-N
MW385.42 g/mol
LogP1.17
Rot. Bonds7

About 8-[(2,3-dimethoxyphenyl)methyl-prop-2-enylamino]-1,3-dimethyl-7H-purine-2,6-dione

8-[(2,3-dimethoxyphenyl)methyl-prop-2-enylamino]-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 3459076) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is 8-[(2,3-dimethoxyphenyl)methyl-prop-2-enylamino]-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(2,3-dimethoxyphenyl)methyl-prop-2-enylamino]-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID3459076
Molecular FormulaC19H23N5O4
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC Name8-[(2,3-dimethoxyphenyl)methyl-prop-2-enylamino]-1,3-dimethyl-7H-purine-2,6-dione
SMILESC=CCN(Cc1cccc(OC)c1OC)c1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H23N5O4/c1-6-10-24(11-12-8-7-9-13(27-4)15(12)28-5)18-20-14-16(21-18)22(2)19(26)23(3)17(14)25/h6-9H,1,10-11H2,2-5H3,(H,20,21)
InChIKeyCKPWHGXURJCMFS-UHFFFAOYSA-N
XLogP1.17
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-[(2,3-dimethoxyphenyl)methyl-prop-2-enylamino]-1,3-dimethyl-7H-purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[(2,3-dimethoxyphenyl)methyl-prop-2-enylamino]-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[(2,3-dimethoxyphenyl)methyl-prop-2-enylamino]-1,3-dimethyl-7H-purine-2,6-dione (CID 3459076) is 8-[(2,3-dimethoxyphenyl)methyl-prop-2-enylamino]-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[(2,3-dimethoxyphenyl)methyl-prop-2-enylamino]-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[(2,3-dimethoxyphenyl)methyl-prop-2-enylamino]-1,3-dimethyl-7H-purine-2,6-dione is C=CCN(Cc1cccc(OC)c1OC)c1nc2c([nH]1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[(2,3-dimethoxyphenyl)methyl-prop-2-enylamino]-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is CKPWHGXURJCMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4/c1-6-10-24(11-12-8-7-9-13(27-4)15(12)28-5)18-20-14-16(21-18)22(2)19(26)23(3)17(14)25/h6-9H,1,10-11H2,2-5H3,(H,20,21).
What are the key properties of 8-[(2,3-dimethoxyphenyl)methyl-prop-2-enylamino]-1,3-dimethyl-7H-purine-2,6-dione?
8-[(2,3-dimethoxyphenyl)methyl-prop-2-enylamino]-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 385.42 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,3-dimethoxyphenyl)methyl-prop-2-enylamino]-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 3459076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).