4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-one

C16H16N6O — CID 59718950

IUPAC4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-one
SMILESO=C1CCC(Nc2nccc(-n3nnc4ccccc43)n2)CC1
InChIInChI=1S/C16H16N6O/c23-12-7-5-11(6-8-12)18-16-17-10-9-15(19-16)22-14-4-2-1-3-13(14)20-21-22/h1-4,9-11H,5-8H2,(H,17,18,19)
InChIKeyFMMWXFFAEPBUOJ-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.13
Rot. Bonds3

About 4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-one

4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-one (PubChem CID 59718950) has the molecular formula C16H16N6O and a molecular weight of 308.34 g/mol. Its IUPAC name is 4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-one.

Molecular Properties

Compound Name4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-one
PubChem CID59718950
Molecular FormulaC16H16N6O
Molecular Weight308.34 g/mol
Exact Mass308.14
IUPAC Name4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-one
SMILESO=C1CCC(Nc2nccc(-n3nnc4ccccc43)n2)CC1
InChIInChI=1S/C16H16N6O/c23-12-7-5-11(6-8-12)18-16-17-10-9-15(19-16)22-14-4-2-1-3-13(14)20-21-22/h1-4,9-11H,5-8H2,(H,17,18,19)
InChIKeyFMMWXFFAEPBUOJ-UHFFFAOYSA-N
XLogP2.13
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-one?
The IUPAC name of 4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-one (CID 59718950) is 4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-one.
What is the SMILES notation for 4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-one?
The canonical SMILES for 4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-one is O=C1CCC(Nc2nccc(-n3nnc4ccccc43)n2)CC1.
What is the InChIKey of 4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-one?
The InChIKey is FMMWXFFAEPBUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O/c23-12-7-5-11(6-8-12)18-16-17-10-9-15(19-16)22-14-4-2-1-3-13(14)20-21-22/h1-4,9-11H,5-8H2,(H,17,18,19).
What are the key properties of 4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-one?
4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-one has a molecular weight of 308.34 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-one is sourced from PubChem (CID 59718950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).