2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)acetamide

C18H18N6O4 — CID 55958739

IUPAC2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)acetamide
SMILESCCc1nc2cc(NC(=O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)ccc2o1
InChIInChI=1S/C18H18N6O4/c1-4-14-21-11-7-10(5-6-12(11)28-14)20-13(25)8-24-17(26)15-16(19-9-22(15)2)23(3)18(24)27/h5-7,9H,4,8H2,1-3H3,(H,20,25)
InChIKeyITOGPWWVSINOBW-UHFFFAOYSA-N
MW382.38 g/mol
LogP0.78
Rot. Bonds4

About 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)acetamide

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)acetamide (PubChem CID 55958739) has the molecular formula C18H18N6O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)acetamide.

Molecular Properties

Compound Name2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)acetamide
PubChem CID55958739
Molecular FormulaC18H18N6O4
Molecular Weight382.38 g/mol
Exact Mass382.14
IUPAC Name2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)acetamide
SMILESCCc1nc2cc(NC(=O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)ccc2o1
InChIInChI=1S/C18H18N6O4/c1-4-14-21-11-7-10(5-6-12(11)28-14)20-13(25)8-24-17(26)15-16(19-9-22(15)2)23(3)18(24)27/h5-7,9H,4,8H2,1-3H3,(H,20,25)
InChIKeyITOGPWWVSINOBW-UHFFFAOYSA-N
XLogP0.78
TPSA116.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-methylphenyl)acetamide
CID 26914167
N-(2-ethyl-1,3-benzoxazol-5-yl)-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 51122954
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 26696316
N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]phenyl]-2,2-dimethylpropanamide
CID 55532137
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide
CID 26242408
N-(4-amino-3,5-dichlorophenyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 51266113
N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide
CID 55708502
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 26696603
N-(2-ethyl-1,3-benzoxazol-5-yl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 51122950
N-(2-methyl-1,3-benzoxazol-5-yl)-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 17472904
7-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)heptanamide
CID 60946050
6-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)hexanamide
CID 60945929

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)acetamide?
The IUPAC name of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)acetamide (CID 55958739) is 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)acetamide.
What is the SMILES notation for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)acetamide?
The canonical SMILES for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)acetamide is CCc1nc2cc(NC(=O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)ccc2o1.
What is the InChIKey of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)acetamide?
The InChIKey is ITOGPWWVSINOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4/c1-4-14-21-11-7-10(5-6-12(11)28-14)20-13(25)8-24-17(26)15-16(19-9-22(15)2)23(3)18(24)27/h5-7,9H,4,8H2,1-3H3,(H,20,25).
What are the key properties of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)acetamide?
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)acetamide has a molecular weight of 382.38 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)acetamide is sourced from PubChem (CID 55958739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).