2-(6-cyano-4-oxo-3,8-dihydrocyclohepta[d]pyrimidin-2-yl)acetamide

C12H10N4O2 — CID 143751572

IUPAC2-(6-cyano-4-oxo-3,8-dihydrocyclohepta[d]pyrimidin-2-yl)acetamide
SMILESN#CC1=CCC=c2nc(CC(N)=O)[nH]c(=O)c2=C1
InChIInChI=1S/C12H10N4O2/c13-6-7-2-1-3-9-8(4-7)12(18)16-11(15-9)5-10(14)17/h2-4H,1,5H2,(H2,14,17)(H,15,16,18)
InChIKeyZIPAUVPQSWQSOO-UHFFFAOYSA-N
MW242.24 g/mol
LogP-1.79
Rot. Bonds2

About 2-(6-cyano-4-oxo-3,8-dihydrocyclohepta[d]pyrimidin-2-yl)acetamide

2-(6-cyano-4-oxo-3,8-dihydrocyclohepta[d]pyrimidin-2-yl)acetamide (PubChem CID 143751572) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 2-(6-cyano-4-oxo-3,8-dihydrocyclohepta[d]pyrimidin-2-yl)acetamide.

Molecular Properties

Compound Name2-(6-cyano-4-oxo-3,8-dihydrocyclohepta[d]pyrimidin-2-yl)acetamide
PubChem CID143751572
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Name2-(6-cyano-4-oxo-3,8-dihydrocyclohepta[d]pyrimidin-2-yl)acetamide
SMILESN#CC1=CCC=c2nc(CC(N)=O)[nH]c(=O)c2=C1
InChIInChI=1S/C12H10N4O2/c13-6-7-2-1-3-9-8(4-7)12(18)16-11(15-9)5-10(14)17/h2-4H,1,5H2,(H2,14,17)(H,15,16,18)
InChIKeyZIPAUVPQSWQSOO-UHFFFAOYSA-N
XLogP-1.79
TPSA112.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 5-1.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-cyano-4-oxo-3,8-dihydrocyclohepta[d]pyrimidin-2-yl)acetamide?
The IUPAC name of 2-(6-cyano-4-oxo-3,8-dihydrocyclohepta[d]pyrimidin-2-yl)acetamide (CID 143751572) is 2-(6-cyano-4-oxo-3,8-dihydrocyclohepta[d]pyrimidin-2-yl)acetamide.
What is the SMILES notation for 2-(6-cyano-4-oxo-3,8-dihydrocyclohepta[d]pyrimidin-2-yl)acetamide?
The canonical SMILES for 2-(6-cyano-4-oxo-3,8-dihydrocyclohepta[d]pyrimidin-2-yl)acetamide is N#CC1=CCC=c2nc(CC(N)=O)[nH]c(=O)c2=C1.
What is the InChIKey of 2-(6-cyano-4-oxo-3,8-dihydrocyclohepta[d]pyrimidin-2-yl)acetamide?
The InChIKey is ZIPAUVPQSWQSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c13-6-7-2-1-3-9-8(4-7)12(18)16-11(15-9)5-10(14)17/h2-4H,1,5H2,(H2,14,17)(H,15,16,18).
What are the key properties of 2-(6-cyano-4-oxo-3,8-dihydrocyclohepta[d]pyrimidin-2-yl)acetamide?
2-(6-cyano-4-oxo-3,8-dihydrocyclohepta[d]pyrimidin-2-yl)acetamide has a molecular weight of 242.24 g/mol, XLogP of -1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyano-4-oxo-3,8-dihydrocyclohepta[d]pyrimidin-2-yl)acetamide is sourced from PubChem (CID 143751572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).