8-[4-(2-imidazol-1-yl-2-oxoethoxy)phenyl]-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione

C18H18N6O4 — CID 118986884

IUPAC8-[4-(2-imidazol-1-yl-2-oxoethoxy)phenyl]-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione
SMILESCN1C(=O)C2NC(c3ccc(OCC(=O)n4ccnc4)cc3)=NC2N(C)C1=O
InChIInChI=1S/C18H18N6O4/c1-22-16-14(17(26)23(2)18(22)27)20-15(21-16)11-3-5-12(6-4-11)28-9-13(25)24-8-7-19-10-24/h3-8,10,14,16H,9H2,1-2H3,(H,20,21)
InChIKeyAZXUQDNXAPWHRV-UHFFFAOYSA-N
MW382.38 g/mol
LogP0.17
Rot. Bonds4

About 8-[4-(2-imidazol-1-yl-2-oxoethoxy)phenyl]-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione

8-[4-(2-imidazol-1-yl-2-oxoethoxy)phenyl]-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione (PubChem CID 118986884) has the molecular formula C18H18N6O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is 8-[4-(2-imidazol-1-yl-2-oxoethoxy)phenyl]-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione.

Molecular Properties

Compound Name8-[4-(2-imidazol-1-yl-2-oxoethoxy)phenyl]-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione
PubChem CID118986884
Molecular FormulaC18H18N6O4
Molecular Weight382.38 g/mol
Exact Mass382.14
IUPAC Name8-[4-(2-imidazol-1-yl-2-oxoethoxy)phenyl]-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione
SMILESCN1C(=O)C2NC(c3ccc(OCC(=O)n4ccnc4)cc3)=NC2N(C)C1=O
InChIInChI=1S/C18H18N6O4/c1-22-16-14(17(26)23(2)18(22)27)20-15(21-16)11-3-5-12(6-4-11)28-9-13(25)24-8-7-19-10-24/h3-8,10,14,16H,9H2,1-2H3,(H,20,21)
InChIKeyAZXUQDNXAPWHRV-UHFFFAOYSA-N
XLogP0.17
TPSA109.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-imidazol-1-yl-2-oxoethoxy)phenyl]-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione?
The IUPAC name of 8-[4-(2-imidazol-1-yl-2-oxoethoxy)phenyl]-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione (CID 118986884) is 8-[4-(2-imidazol-1-yl-2-oxoethoxy)phenyl]-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione.
What is the SMILES notation for 8-[4-(2-imidazol-1-yl-2-oxoethoxy)phenyl]-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione?
The canonical SMILES for 8-[4-(2-imidazol-1-yl-2-oxoethoxy)phenyl]-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione is CN1C(=O)C2NC(c3ccc(OCC(=O)n4ccnc4)cc3)=NC2N(C)C1=O.
What is the InChIKey of 8-[4-(2-imidazol-1-yl-2-oxoethoxy)phenyl]-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione?
The InChIKey is AZXUQDNXAPWHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4/c1-22-16-14(17(26)23(2)18(22)27)20-15(21-16)11-3-5-12(6-4-11)28-9-13(25)24-8-7-19-10-24/h3-8,10,14,16H,9H2,1-2H3,(H,20,21).
What are the key properties of 8-[4-(2-imidazol-1-yl-2-oxoethoxy)phenyl]-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione?
8-[4-(2-imidazol-1-yl-2-oxoethoxy)phenyl]-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione has a molecular weight of 382.38 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2-imidazol-1-yl-2-oxoethoxy)phenyl]-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione is sourced from PubChem (CID 118986884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).