4-(2-ethyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzamide

C18H18N6O3 — CID 45498296

IUPAC4-(2-ethyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzamide
SMILESCCn1c(=O)c2c(nc3n(-c4ccc(C(N)=O)cc4)c(C)cn23)n(C)c1=O
InChIInChI=1S/C18H18N6O3/c1-4-22-16(26)13-15(21(3)18(22)27)20-17-23(13)9-10(2)24(17)12-7-5-11(6-8-12)14(19)25/h5-9H,4H2,1-3H3,(H2,19,25)
InChIKeyFYXQBAPWGUVFHA-UHFFFAOYSA-N
MW366.38 g/mol
LogP0.57
Rot. Bonds3

About 4-(2-ethyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzamide

4-(2-ethyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzamide (PubChem CID 45498296) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is 4-(2-ethyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzamide.

Molecular Properties

Compound Name4-(2-ethyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzamide
PubChem CID45498296
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name4-(2-ethyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzamide
SMILESCCn1c(=O)c2c(nc3n(-c4ccc(C(N)=O)cc4)c(C)cn23)n(C)c1=O
InChIInChI=1S/C18H18N6O3/c1-4-22-16(26)13-15(21(3)18(22)27)20-17-23(13)9-10(2)24(17)12-7-5-11(6-8-12)14(19)25/h5-9H,4H2,1-3H3,(H2,19,25)
InChIKeyFYXQBAPWGUVFHA-UHFFFAOYSA-N
XLogP0.57
TPSA109.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzamide?
The IUPAC name of 4-(2-ethyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzamide (CID 45498296) is 4-(2-ethyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzamide.
What is the SMILES notation for 4-(2-ethyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzamide?
The canonical SMILES for 4-(2-ethyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzamide is CCn1c(=O)c2c(nc3n(-c4ccc(C(N)=O)cc4)c(C)cn23)n(C)c1=O.
What is the InChIKey of 4-(2-ethyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzamide?
The InChIKey is FYXQBAPWGUVFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3/c1-4-22-16(26)13-15(21(3)18(22)27)20-17-23(13)9-10(2)24(17)12-7-5-11(6-8-12)14(19)25/h5-9H,4H2,1-3H3,(H2,19,25).
What are the key properties of 4-(2-ethyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzamide?
4-(2-ethyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzamide has a molecular weight of 366.38 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzamide is sourced from PubChem (CID 45498296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).