4-(difluoromethyl)-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine

C18H22BF2N3O2 — CID 58456171

IUPAC4-(difluoromethyl)-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(C(F)F)n2)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C18H22BF2N3O2/c1-11-8-12(19-25-17(2,3)18(4,5)26-19)10-13(9-11)23-16-22-7-6-14(24-16)15(20)21/h6-10,15H,1-5H3,(H,22,23,24)
InChIKeyABHUJSHJKQHQTK-UHFFFAOYSA-N
MW361.20 g/mol
LogP3.77
Rot. Bonds4

About 4-(difluoromethyl)-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine

4-(difluoromethyl)-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine (PubChem CID 58456171) has the molecular formula C18H22BF2N3O2 and a molecular weight of 361.20 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(difluoromethyl)-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine
PubChem CID58456171
Molecular FormulaC18H22BF2N3O2
Molecular Weight361.20 g/mol
Exact Mass361.18
IUPAC Name4-(difluoromethyl)-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(C(F)F)n2)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C18H22BF2N3O2/c1-11-8-12(19-25-17(2,3)18(4,5)26-19)10-13(9-11)23-16-22-7-6-14(24-16)15(20)21/h6-10,15H,1-5H3,(H,22,23,24)
InChIKeyABHUJSHJKQHQTK-UHFFFAOYSA-N
XLogP3.77
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(difluoromethyl)-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine (CID 58456171) is 4-(difluoromethyl)-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(difluoromethyl)-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(difluoromethyl)-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine is Cc1cc(Nc2nccc(C(F)F)n2)cc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 4-(difluoromethyl)-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine?
The InChIKey is ABHUJSHJKQHQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BF2N3O2/c1-11-8-12(19-25-17(2,3)18(4,5)26-19)10-13(9-11)23-16-22-7-6-14(24-16)15(20)21/h6-10,15H,1-5H3,(H,22,23,24).
What are the key properties of 4-(difluoromethyl)-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine?
4-(difluoromethyl)-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine has a molecular weight of 361.20 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 58456171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).