4-(difluoromethyl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-6-(furan-2-yl)pyrimidin-2-amine

C15H13F3N6O — CID 119056166

IUPAC4-(difluoromethyl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-6-(furan-2-yl)pyrimidin-2-amine
SMILESCc1nn(C)c(F)c1/C=N/Nc1nc(-c2ccco2)cc(C(F)F)n1
InChIInChI=1S/C15H13F3N6O/c1-8-9(14(18)24(2)23-8)7-19-22-15-20-10(12-4-3-5-25-12)6-11(21-15)13(16)17/h3-7,13H,1-2H3,(H,20,21,22)/b19-7+
InChIKeyXMSBSRXVGBSILX-FBCYGCLPSA-N
MW350.30 g/mol
LogP3.30
Rot. Bonds5

About 4-(difluoromethyl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-6-(furan-2-yl)pyrimidin-2-amine

4-(difluoromethyl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-6-(furan-2-yl)pyrimidin-2-amine (PubChem CID 119056166) has the molecular formula C15H13F3N6O and a molecular weight of 350.30 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-6-(furan-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(difluoromethyl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-6-(furan-2-yl)pyrimidin-2-amine
PubChem CID119056166
Molecular FormulaC15H13F3N6O
Molecular Weight350.30 g/mol
Exact Mass350.11
IUPAC Name4-(difluoromethyl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-6-(furan-2-yl)pyrimidin-2-amine
SMILESCc1nn(C)c(F)c1/C=N/Nc1nc(-c2ccco2)cc(C(F)F)n1
InChIInChI=1S/C15H13F3N6O/c1-8-9(14(18)24(2)23-8)7-19-22-15-20-10(12-4-3-5-25-12)6-11(21-15)13(16)17/h3-7,13H,1-2H3,(H,20,21,22)/b19-7+
InChIKeyXMSBSRXVGBSILX-FBCYGCLPSA-N
XLogP3.30
TPSA81.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(difluoromethyl)-6-(1-ethyl-5-methylpyrazol-4-yl)-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine
CID 171131222
N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 124845821
4-cyclopropyl-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine
CID 124849340
2-(difluoromethyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide
CID 124842333
4-(difluoromethyl)-6-(4-fluorophenyl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrimidin-2-amine
CID 119056193
2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 171130978
N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-4-pyrrol-1-ylbenzamide
CID 124854830
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]furan-2-carboxamide
CID 171130993
N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 119055879
4-bromo-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]benzamide
CID 119055885
4-(difluoromethyl)-6-(3,4-dimethylphenyl)-N-(furan-2-ylmethyl)pyrimidin-2-amine
CID 44821999
2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-N-(3,4-difluorophenyl)acetamide
CID 19501372

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-6-(furan-2-yl)pyrimidin-2-amine?
The IUPAC name of 4-(difluoromethyl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-6-(furan-2-yl)pyrimidin-2-amine (CID 119056166) is 4-(difluoromethyl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-6-(furan-2-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-(difluoromethyl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-6-(furan-2-yl)pyrimidin-2-amine?
The canonical SMILES for 4-(difluoromethyl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-6-(furan-2-yl)pyrimidin-2-amine is Cc1nn(C)c(F)c1/C=N/Nc1nc(-c2ccco2)cc(C(F)F)n1.
What is the InChIKey of 4-(difluoromethyl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-6-(furan-2-yl)pyrimidin-2-amine?
The InChIKey is XMSBSRXVGBSILX-FBCYGCLPSA-N. The full InChI is InChI=1S/C15H13F3N6O/c1-8-9(14(18)24(2)23-8)7-19-22-15-20-10(12-4-3-5-25-12)6-11(21-15)13(16)17/h3-7,13H,1-2H3,(H,20,21,22)/b19-7+.
What are the key properties of 4-(difluoromethyl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-6-(furan-2-yl)pyrimidin-2-amine?
4-(difluoromethyl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-6-(furan-2-yl)pyrimidin-2-amine has a molecular weight of 350.30 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-6-(furan-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 119056166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).