N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide

C17H19BFN3O3 — CID 71244611

IUPACN-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide
SMILESCC1(C)OB(c2cnc(C(=O)Nc3ccc(F)cc3)nc2)OC1(C)C
InChIInChI=1S/C17H19BFN3O3/c1-16(2)17(3,4)25-18(24-16)11-9-20-14(21-10-11)15(23)22-13-7-5-12(19)6-8-13/h5-10H,1-4H3,(H,22,23)
InChIKeyNNMYQEBDYCSONJ-UHFFFAOYSA-N
MW343.17 g/mol
LogP2.17
Rot. Bonds3

About N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide

N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide (PubChem CID 71244611) has the molecular formula C17H19BFN3O3 and a molecular weight of 343.17 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide
PubChem CID71244611
Molecular FormulaC17H19BFN3O3
Molecular Weight343.17 g/mol
Exact Mass343.15
IUPAC NameN-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide
SMILESCC1(C)OB(c2cnc(C(=O)Nc3ccc(F)cc3)nc2)OC1(C)C
InChIInChI=1S/C17H19BFN3O3/c1-16(2)17(3,4)25-18(24-16)11-9-20-14(21-10-11)15(23)22-13-7-5-12(19)6-8-13/h5-10H,1-4H3,(H,22,23)
InChIKeyNNMYQEBDYCSONJ-UHFFFAOYSA-N
XLogP2.17
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 52.17
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 N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide (CID 71244611) is N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide is CC1(C)OB(c2cnc(C(=O)Nc3ccc(F)cc3)nc2)OC1(C)C.
What is the InChIKey of N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide?
The InChIKey is NNMYQEBDYCSONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BFN3O3/c1-16(2)17(3,4)25-18(24-16)11-9-20-14(21-10-11)15(23)22-13-7-5-12(19)6-8-13/h5-10H,1-4H3,(H,22,23).
What are the key properties of N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide?
N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide has a molecular weight of 343.17 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide is sourced from PubChem (CID 71244611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).