(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl 3-(imidazol-1-ylmethyl)benzoate

C19H18N6O4 — CID 14537334

IUPAC(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl 3-(imidazol-1-ylmethyl)benzoate
SMILESCn1c(=O)c2c(ncn2COC(=O)c2cccc(Cn3ccnc3)c2)n(C)c1=O
InChIInChI=1S/C19H18N6O4/c1-22-16-15(17(26)23(2)19(22)28)25(11-21-16)12-29-18(27)14-5-3-4-13(8-14)9-24-7-6-20-10-24/h3-8,10-11H,9,12H2,1-2H3
InChIKeyQOHUQLUIBJEOIV-UHFFFAOYSA-N
MW394.39 g/mol
LogP0.49
Rot. Bonds5

About (1,3-dimethyl-2,6-dioxopurin-7-yl)methyl 3-(imidazol-1-ylmethyl)benzoate

(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl 3-(imidazol-1-ylmethyl)benzoate (PubChem CID 14537334) has the molecular formula C19H18N6O4 and a molecular weight of 394.39 g/mol. Its IUPAC name is (1,3-dimethyl-2,6-dioxopurin-7-yl)methyl 3-(imidazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Name(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl 3-(imidazol-1-ylmethyl)benzoate
PubChem CID14537334
Molecular FormulaC19H18N6O4
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC Name(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl 3-(imidazol-1-ylmethyl)benzoate
SMILESCn1c(=O)c2c(ncn2COC(=O)c2cccc(Cn3ccnc3)c2)n(C)c1=O
InChIInChI=1S/C19H18N6O4/c1-22-16-15(17(26)23(2)19(22)28)25(11-21-16)12-29-18(27)14-5-3-4-13(8-14)9-24-7-6-20-10-24/h3-8,10-11H,9,12H2,1-2H3
InChIKeyQOHUQLUIBJEOIV-UHFFFAOYSA-N
XLogP0.49
TPSA105.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,6-dioxopurin-7-yl)methyl 3-(imidazol-1-ylmethyl)benzoate?
The IUPAC name of (1,3-dimethyl-2,6-dioxopurin-7-yl)methyl 3-(imidazol-1-ylmethyl)benzoate (CID 14537334) is (1,3-dimethyl-2,6-dioxopurin-7-yl)methyl 3-(imidazol-1-ylmethyl)benzoate.
What is the SMILES notation for (1,3-dimethyl-2,6-dioxopurin-7-yl)methyl 3-(imidazol-1-ylmethyl)benzoate?
The canonical SMILES for (1,3-dimethyl-2,6-dioxopurin-7-yl)methyl 3-(imidazol-1-ylmethyl)benzoate is Cn1c(=O)c2c(ncn2COC(=O)c2cccc(Cn3ccnc3)c2)n(C)c1=O.
What is the InChIKey of (1,3-dimethyl-2,6-dioxopurin-7-yl)methyl 3-(imidazol-1-ylmethyl)benzoate?
The InChIKey is QOHUQLUIBJEOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4/c1-22-16-15(17(26)23(2)19(22)28)25(11-21-16)12-29-18(27)14-5-3-4-13(8-14)9-24-7-6-20-10-24/h3-8,10-11H,9,12H2,1-2H3.
What are the key properties of (1,3-dimethyl-2,6-dioxopurin-7-yl)methyl 3-(imidazol-1-ylmethyl)benzoate?
(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl 3-(imidazol-1-ylmethyl)benzoate has a molecular weight of 394.39 g/mol, XLogP of 0.49, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2,6-dioxopurin-7-yl)methyl 3-(imidazol-1-ylmethyl)benzoate is sourced from PubChem (CID 14537334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).