N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

C18H23BFN3O2 — CID 171059256

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESC[C@H](Nc1ncc(B2OC(C)(C)C(C)(C)O2)cn1)c1ccc(F)cc1
InChIInChI=1S/C18H23BFN3O2/c1-12(13-6-8-15(20)9-7-13)23-16-21-10-14(11-22-16)19-24-17(2,3)18(4,5)25-19/h6-12H,1-5H3,(H,21,22,23)/t12-/m0/s1
InChIKeyKTSSMANRFTUQMI-LBPRGKRZSA-N
MW343.21 g/mol
LogP3.09
Rot. Bonds4

About N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (PubChem CID 171059256) has the molecular formula C18H23BFN3O2 and a molecular weight of 343.21 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
PubChem CID171059256
Molecular FormulaC18H23BFN3O2
Molecular Weight343.21 g/mol
Exact Mass343.19
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESC[C@H](Nc1ncc(B2OC(C)(C)C(C)(C)O2)cn1)c1ccc(F)cc1
InChIInChI=1S/C18H23BFN3O2/c1-12(13-6-8-15(20)9-7-13)23-16-21-10-14(11-22-16)19-24-17(2,3)18(4,5)25-19/h6-12H,1-5H3,(H,21,22,23)/t12-/m0/s1
InChIKeyKTSSMANRFTUQMI-LBPRGKRZSA-N
XLogP3.09
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide
CID 71244611
N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide
CID 46739601
2-[1-(4-fluorophenyl)ethylamino]-4-methylpyrimidine-5-carboxylic acid
CID 83181525
N-[1-(4-fluorophenyl)ethyl]-4-methylpyrimidin-2-amine
CID 62960002
(3R)-3-(4-fluorophenyl)-1-[[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]hex-5-en-3-ol
CID 89131319
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine
CID 162618456
3-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 59535310
2-[4-(1-isocyanoethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123638678
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 142321910
N-[1-(4-fluorophenyl)ethyl]pyrazin-2-amine
CID 60631879
N-[(1R)-1-phenylethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine
CID 145173152
2-[4-[bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175003958

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (CID 171059256) is N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is C[C@H](Nc1ncc(B2OC(C)(C)C(C)(C)O2)cn1)c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The InChIKey is KTSSMANRFTUQMI-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23BFN3O2/c1-12(13-6-8-15(20)9-7-13)23-16-21-10-14(11-22-16)19-24-17(2,3)18(4,5)25-19/h6-12H,1-5H3,(H,21,22,23)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine has a molecular weight of 343.21 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 171059256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).