6-(2-methoxy-5-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

C19H21N5O3 — CID 6497164

IUPAC6-(2-methoxy-5-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESC=CCn1c(=O)c2c(nc3n2CCN3c2cc(C)ccc2OC)n(C)c1=O
InChIInChI=1S/C19H21N5O3/c1-5-8-24-17(25)15-16(21(3)19(24)26)20-18-22(9-10-23(15)18)13-11-12(2)6-7-14(13)27-4/h5-7,11H,1,8-10H2,2-4H3
InChIKeyKLBNNNCEYIWVMU-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.55
Rot. Bonds4

About 6-(2-methoxy-5-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

6-(2-methoxy-5-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 6497164) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 6-(2-methoxy-5-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2-methoxy-5-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID6497164
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name6-(2-methoxy-5-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESC=CCn1c(=O)c2c(nc3n2CCN3c2cc(C)ccc2OC)n(C)c1=O
InChIInChI=1S/C19H21N5O3/c1-5-8-24-17(25)15-16(21(3)19(24)26)20-18-22(9-10-23(15)18)13-11-12(2)6-7-14(13)27-4/h5-7,11H,1,8-10H2,2-4H3
InChIKeyKLBNNNCEYIWVMU-UHFFFAOYSA-N
XLogP1.55
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
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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Related Compounds

6-(2-methoxy-5-methylphenyl)-4-methyl-2-(2-phenylethyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 16623606
4-methyl-6-(3-methylphenyl)-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 5058455
9-(2-methoxy-5-methylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7585977
9-(2-methoxy-5-methylphenyl)-1-methyl-3-[(2-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16811682
9-(3-chloro-4-methoxyphenyl)-1-methyl-3-prop-2-enyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 6497132
6-(2,5-dimethylphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 16589942
6-(3-chloro-4-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 16589917
2-[(7R)-9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide
CID 7586036
2-ethyl-6-(2-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4890611
6-(2,5-dimethoxyphenyl)-2-(2-ethoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 7586062
3-(3-hydroxypropyl)-9-(2-methoxy-5-methylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 6485463
6-(2,5-dimethylphenyl)-4-methyl-2-[(E)-3-phenylprop-2-enyl]-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 16626058

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxy-5-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2-methoxy-5-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (CID 6497164) is 6-(2-methoxy-5-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2-methoxy-5-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2-methoxy-5-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is C=CCn1c(=O)c2c(nc3n2CCN3c2cc(C)ccc2OC)n(C)c1=O.
What is the InChIKey of 6-(2-methoxy-5-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is KLBNNNCEYIWVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-5-8-24-17(25)15-16(21(3)19(24)26)20-18-22(9-10-23(15)18)13-11-12(2)6-7-14(13)27-4/h5-7,11H,1,8-10H2,2-4H3.
What are the key properties of 6-(2-methoxy-5-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(2-methoxy-5-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 367.41 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 6-(2-methoxy-5-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 6497164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).