N-(1-ethylpyrazol-4-yl)-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidin-2-amine

C17H24BN5O2 — CID 90435320

IUPACN-(1-ethylpyrazol-4-yl)-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidin-2-amine
SMILESCCn1cc(Nc2ncc(/C=C/B3OC(C)(C)C(C)(C)O3)cn2)cn1
InChIInChI=1S/C17H24BN5O2/c1-6-23-12-14(11-21-23)22-15-19-9-13(10-20-15)7-8-18-24-16(2,3)17(4,5)25-18/h7-12H,6H2,1-5H3,(H,19,20,22)/b8-7+
InChIKeyREZYPXITRPNEAG-BQYQJAHWSA-N
MW341.22 g/mol
LogP3.08
Rot. Bonds5

About N-(1-ethylpyrazol-4-yl)-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidin-2-amine

N-(1-ethylpyrazol-4-yl)-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidin-2-amine (PubChem CID 90435320) has the molecular formula C17H24BN5O2 and a molecular weight of 341.22 g/mol. Its IUPAC name is N-(1-ethylpyrazol-4-yl)-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1-ethylpyrazol-4-yl)-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidin-2-amine
PubChem CID90435320
Molecular FormulaC17H24BN5O2
Molecular Weight341.22 g/mol
Exact Mass341.20
IUPAC NameN-(1-ethylpyrazol-4-yl)-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidin-2-amine
SMILESCCn1cc(Nc2ncc(/C=C/B3OC(C)(C)C(C)(C)O3)cn2)cn1
InChIInChI=1S/C17H24BN5O2/c1-6-23-12-14(11-21-23)22-15-19-9-13(10-20-15)7-8-18-24-16(2,3)17(4,5)25-18/h7-12H,6H2,1-5H3,(H,19,20,22)/b8-7+
InChIKeyREZYPXITRPNEAG-BQYQJAHWSA-N
XLogP3.08
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-imidazole
CID 165471557
1-[4-chloro-3-[(E)-2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxyphenyl]propan-1-one
CID 159425555
N,1-diethylpyrazol-4-amine
CID 43543394
N-ethyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine-3-carboxamide
CID 74889423
5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-thiazole
CID 165471184
1-ethyl-4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 164531176
2-[4-[(5-methylpyrimidin-2-yl)amino]pyrazol-1-yl]ethanol
CID 141287434
1-ethyl-N-(1-ethylpyrazol-4-yl)imidazol-2-amine
CID 62137131
2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carbaldehyde
CID 165142431
3-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine-2-carboxylic acid
CID 74888533
2-N,9-bis(1-ethylpyrazol-4-yl)purine-2,8-diamine;ethane
CID 144695467
5-propyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 57416758

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylpyrazol-4-yl)-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidin-2-amine?
The IUPAC name of N-(1-ethylpyrazol-4-yl)-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidin-2-amine (CID 90435320) is N-(1-ethylpyrazol-4-yl)-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidin-2-amine.
What is the SMILES notation for N-(1-ethylpyrazol-4-yl)-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidin-2-amine?
The canonical SMILES for N-(1-ethylpyrazol-4-yl)-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidin-2-amine is CCn1cc(Nc2ncc(/C=C/B3OC(C)(C)C(C)(C)O3)cn2)cn1.
What is the InChIKey of N-(1-ethylpyrazol-4-yl)-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidin-2-amine?
The InChIKey is REZYPXITRPNEAG-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H24BN5O2/c1-6-23-12-14(11-21-23)22-15-19-9-13(10-20-15)7-8-18-24-16(2,3)17(4,5)25-18/h7-12H,6H2,1-5H3,(H,19,20,22)/b8-7+.
What are the key properties of N-(1-ethylpyrazol-4-yl)-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidin-2-amine?
N-(1-ethylpyrazol-4-yl)-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidin-2-amine has a molecular weight of 341.22 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylpyrazol-4-yl)-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrimidin-2-amine is sourced from PubChem (CID 90435320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).