N-(2-cyanophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C16H14N6O3 — CID 798673

IUPACN-(2-cyanophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2C#N)n(C)c1=O
InChIInChI=1S/C16H14N6O3/c1-20-14-13(15(24)21(2)16(20)25)22(9-18-14)8-12(23)19-11-6-4-3-5-10(11)7-17/h3-6,9H,8H2,1-2H3,(H,19,23)
InChIKeyCQVFBCMLOUFEIH-UHFFFAOYSA-N
MW338.33 g/mol
LogP-0.06
Rot. Bonds3

About N-(2-cyanophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-(2-cyanophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 798673) has the molecular formula C16H14N6O3 and a molecular weight of 338.33 g/mol. Its IUPAC name is N-(2-cyanophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID798673
Molecular FormulaC16H14N6O3
Molecular Weight338.33 g/mol
Exact Mass338.11
IUPAC NameN-(2-cyanophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2C#N)n(C)c1=O
InChIInChI=1S/C16H14N6O3/c1-20-14-13(15(24)21(2)16(20)25)22(9-18-14)8-12(23)19-11-6-4-3-5-10(11)7-17/h3-6,9H,8H2,1-2H3,(H,19,23)
InChIKeyCQVFBCMLOUFEIH-UHFFFAOYSA-N
XLogP-0.06
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-cyanophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 743810
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide
CID 1250074
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1-methyl-6-oxopyridazin-3-yl)phenyl]acetamide
CID 71805057
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide;yttrium
CID 88570004
N-(2-cyanophenyl)-2-(4-ethyl-6-oxopyrimidin-1-yl)acetamide
CID 121064373
N-(2-cyanophenyl)-2-(4,5-dicyanoimidazol-1-yl)acetamide
CID 115944720
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-fluoro-2-hydroxyphenyl)acetamide
CID 166187134
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-phenylacetamide
CID 16567061
N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 3950814
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethynylphenyl)acetamide
CID 164524269
methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
CID 1116268
N-(2-chloro-4-fluorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 16552871

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-(2-cyanophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 798673) is N-(2-cyanophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-(2-cyanophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-(2-cyanophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2C#N)n(C)c1=O.
What is the InChIKey of N-(2-cyanophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is CQVFBCMLOUFEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O3/c1-20-14-13(15(24)21(2)16(20)25)22(9-18-14)8-12(23)19-11-6-4-3-5-10(11)7-17/h3-6,9H,8H2,1-2H3,(H,19,23).
What are the key properties of N-(2-cyanophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-(2-cyanophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 338.33 g/mol, XLogP of -0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 798673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).