2-[3-(1,3-dioxolan-2-ylmethyl)-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpyrimidine

C21H26BFN2O5 — CID 174069068

IUPAC2-[3-(1,3-dioxolan-2-ylmethyl)-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpyrimidine
SMILESCc1ccnc(Oc2ccc(B3OC(C)(C)C(C)(C)O3)c(CC3OCCO3)c2F)n1
InChIInChI=1S/C21H26BFN2O5/c1-13-8-9-24-19(25-13)28-16-7-6-15(22-29-20(2,3)21(4,5)30-22)14(18(16)23)12-17-26-10-11-27-17/h6-9,17H,10-12H2,1-5H3
InChIKeyHJAVVNHNNITAPG-UHFFFAOYSA-N
MW416.26 g/mol
LogP2.93
Rot. Bonds5

About 2-[3-(1,3-dioxolan-2-ylmethyl)-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpyrimidine

2-[3-(1,3-dioxolan-2-ylmethyl)-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpyrimidine (PubChem CID 174069068) has the molecular formula C21H26BFN2O5 and a molecular weight of 416.26 g/mol. Its IUPAC name is 2-[3-(1,3-dioxolan-2-ylmethyl)-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpyrimidine.

Molecular Properties

Compound Name2-[3-(1,3-dioxolan-2-ylmethyl)-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpyrimidine
PubChem CID174069068
Molecular FormulaC21H26BFN2O5
Molecular Weight416.26 g/mol
Exact Mass416.19
IUPAC Name2-[3-(1,3-dioxolan-2-ylmethyl)-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpyrimidine
SMILESCc1ccnc(Oc2ccc(B3OC(C)(C)C(C)(C)O3)c(CC3OCCO3)c2F)n1
InChIInChI=1S/C21H26BFN2O5/c1-13-8-9-24-19(25-13)28-16-7-6-15(22-29-20(2,3)21(4,5)30-22)14(18(16)23)12-17-26-10-11-27-17/h6-9,17H,10-12H2,1-5H3
InChIKeyHJAVVNHNNITAPG-UHFFFAOYSA-N
XLogP2.93
TPSA71.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-(1,3-dioxolan-2-ylmethyl)-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine
CID 156778711
2-(4-ethoxy-2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156807681
2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyrimidine
CID 140761254
6-[3-(1,3-dioxolan-2-yl)-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-methoxypyridine-3-carbonitrile
CID 67440028
2-[2,3-difluoro-4-(oxolan-3-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170792475
8-(4-methylpyrimidin-2-yl)oxyquinolin-5-amine
CID 62960007
4-(4-methylpyrimidin-2-yl)oxynaphthalen-1-amine
CID 55225577
3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 51034573
5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-iodo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methyl-6-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 165091888
6-cyclopentyloxy-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 166595150
5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline
CID 172644821
4-chloro-2-(4-methylpyrimidin-2-yl)oxyaniline
CID 62960541

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dioxolan-2-ylmethyl)-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpyrimidine?
The IUPAC name of 2-[3-(1,3-dioxolan-2-ylmethyl)-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpyrimidine (CID 174069068) is 2-[3-(1,3-dioxolan-2-ylmethyl)-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpyrimidine.
What is the SMILES notation for 2-[3-(1,3-dioxolan-2-ylmethyl)-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpyrimidine?
The canonical SMILES for 2-[3-(1,3-dioxolan-2-ylmethyl)-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpyrimidine is Cc1ccnc(Oc2ccc(B3OC(C)(C)C(C)(C)O3)c(CC3OCCO3)c2F)n1.
What is the InChIKey of 2-[3-(1,3-dioxolan-2-ylmethyl)-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpyrimidine?
The InChIKey is HJAVVNHNNITAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BFN2O5/c1-13-8-9-24-19(25-13)28-16-7-6-15(22-29-20(2,3)21(4,5)30-22)14(18(16)23)12-17-26-10-11-27-17/h6-9,17H,10-12H2,1-5H3.
What are the key properties of 2-[3-(1,3-dioxolan-2-ylmethyl)-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpyrimidine?
2-[3-(1,3-dioxolan-2-ylmethyl)-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpyrimidine has a molecular weight of 416.26 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dioxolan-2-ylmethyl)-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpyrimidine is sourced from PubChem (CID 174069068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).