2-(cyclopentylmethyl)-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrimidine

C23H31BN2O3 — CID 166487479

IUPAC2-(cyclopentylmethyl)-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrimidine
SMILESCC1(C)OB(c2ccc(OCc3cnc(CC4CCCC4)nc3)cc2)OC1(C)C
InChIInChI=1S/C23H31BN2O3/c1-22(2)23(3,4)29-24(28-22)19-9-11-20(12-10-19)27-16-18-14-25-21(26-15-18)13-17-7-5-6-8-17/h9-12,14-15,17H,5-8,13,16H2,1-4H3
InChIKeyVSPAXWXMBUVOCV-UHFFFAOYSA-N
MW394.32 g/mol
LogP4.09
Rot. Bonds6

About 2-(cyclopentylmethyl)-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrimidine

2-(cyclopentylmethyl)-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrimidine (PubChem CID 166487479) has the molecular formula C23H31BN2O3 and a molecular weight of 394.32 g/mol. Its IUPAC name is 2-(cyclopentylmethyl)-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrimidine.

Molecular Properties

Compound Name2-(cyclopentylmethyl)-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrimidine
PubChem CID166487479
Molecular FormulaC23H31BN2O3
Molecular Weight394.32 g/mol
Exact Mass394.24
IUPAC Name2-(cyclopentylmethyl)-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrimidine
SMILESCC1(C)OB(c2ccc(OCc3cnc(CC4CCCC4)nc3)cc2)OC1(C)C
InChIInChI=1S/C23H31BN2O3/c1-22(2)23(3,4)29-24(28-22)19-9-11-20(12-10-19)27-16-18-14-25-21(26-15-18)13-17-7-5-6-8-17/h9-12,14-15,17H,5-8,13,16H2,1-4H3
InChIKeyVSPAXWXMBUVOCV-UHFFFAOYSA-N
XLogP4.09
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 54.09
H-Bond Donors ≤ 50
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 2-(cyclopentylmethyl)-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrimidine?
The IUPAC name of 2-(cyclopentylmethyl)-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrimidine (CID 166487479) is 2-(cyclopentylmethyl)-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrimidine.
What is the SMILES notation for 2-(cyclopentylmethyl)-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrimidine?
The canonical SMILES for 2-(cyclopentylmethyl)-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrimidine is CC1(C)OB(c2ccc(OCc3cnc(CC4CCCC4)nc3)cc2)OC1(C)C.
What is the InChIKey of 2-(cyclopentylmethyl)-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrimidine?
The InChIKey is VSPAXWXMBUVOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BN2O3/c1-22(2)23(3,4)29-24(28-22)19-9-11-20(12-10-19)27-16-18-14-25-21(26-15-18)13-17-7-5-6-8-17/h9-12,14-15,17H,5-8,13,16H2,1-4H3.
What are the key properties of 2-(cyclopentylmethyl)-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrimidine?
2-(cyclopentylmethyl)-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrimidine has a molecular weight of 394.32 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethyl)-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrimidine is sourced from PubChem (CID 166487479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).