N'-[5-cyano-2-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidin-4-yl]-N,N-dimethylmethanimidamide

C11H8F7N5 — CID 86614625

IUPACN'-[5-cyano-2-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidin-4-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1nc(C(F)(F)C(F)(F)C(F)(F)F)ncc1C#N
InChIInChI=1S/C11H8F7N5/c1-23(2)5-21-7-6(3-19)4-20-8(22-7)9(12,13)10(14,15)11(16,17)18/h4-5H,1-2H3/b21-5+
InChIKeyXEKCUPIFROZPAG-IGCPIRJNSA-N
MW343.21 g/mol
LogP2.86
Rot. Bonds4

About N'-[5-cyano-2-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidin-4-yl]-N,N-dimethylmethanimidamide

N'-[5-cyano-2-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidin-4-yl]-N,N-dimethylmethanimidamide (PubChem CID 86614625) has the molecular formula C11H8F7N5 and a molecular weight of 343.21 g/mol. Its IUPAC name is N'-[5-cyano-2-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidin-4-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[5-cyano-2-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidin-4-yl]-N,N-dimethylmethanimidamide
PubChem CID86614625
Molecular FormulaC11H8F7N5
Molecular Weight343.21 g/mol
Exact Mass343.07
IUPAC NameN'-[5-cyano-2-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidin-4-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1nc(C(F)(F)C(F)(F)C(F)(F)F)ncc1C#N
InChIInChI=1S/C11H8F7N5/c1-23(2)5-21-7-6(3-19)4-20-8(22-7)9(12,13)10(14,15)11(16,17)18/h4-5H,1-2H3/b21-5+
InChIKeyXEKCUPIFROZPAG-IGCPIRJNSA-N
XLogP2.86
TPSA65.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze N'-[5-cyano-2-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidin-4-yl]-N,N-dimethylmethanimidamide 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 N'-[5-cyano-2-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[5-cyano-2-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidin-4-yl]-N,N-dimethylmethanimidamide (CID 86614625) is N'-[5-cyano-2-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidin-4-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[5-cyano-2-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[5-cyano-2-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidin-4-yl]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1nc(C(F)(F)C(F)(F)C(F)(F)F)ncc1C#N.
What is the InChIKey of N'-[5-cyano-2-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The InChIKey is XEKCUPIFROZPAG-IGCPIRJNSA-N. The full InChI is InChI=1S/C11H8F7N5/c1-23(2)5-21-7-6(3-19)4-20-8(22-7)9(12,13)10(14,15)11(16,17)18/h4-5H,1-2H3/b21-5+.
What are the key properties of N'-[5-cyano-2-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
N'-[5-cyano-2-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidin-4-yl]-N,N-dimethylmethanimidamide has a molecular weight of 343.21 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-cyano-2-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidin-4-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 86614625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).