2-(2,2-dimethylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

C16H26BN3O2 — CID 123381029

IUPAC2-(2,2-dimethylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
SMILESCC1(C)CCCN1c1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C16H26BN3O2/c1-14(2)8-7-9-20(14)13-18-10-12(11-19-13)17-21-15(3,4)16(5,6)22-17/h10-11H,7-9H2,1-6H3
InChIKeyYSNLQOCPQPIRJW-UHFFFAOYSA-N
MW303.21 g/mol
LogP2.15
Rot. Bonds2

About 2-(2,2-dimethylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

2-(2,2-dimethylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine (PubChem CID 123381029) has the molecular formula C16H26BN3O2 and a molecular weight of 303.21 g/mol. Its IUPAC name is 2-(2,2-dimethylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine.

Molecular Properties

Compound Name2-(2,2-dimethylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
PubChem CID123381029
Molecular FormulaC16H26BN3O2
Molecular Weight303.21 g/mol
Exact Mass303.21
IUPAC Name2-(2,2-dimethylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
SMILESCC1(C)CCCN1c1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C16H26BN3O2/c1-14(2)8-7-9-20(14)13-18-10-12(11-19-13)17-21-15(3,4)16(5,6)22-17/h10-11H,7-9H2,1-6H3
InChIKeyYSNLQOCPQPIRJW-UHFFFAOYSA-N
XLogP2.15
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluoropiperidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 75201253
1-imino-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-1,4-thiazinane 1-oxide
CID 140760002
3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)-6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 169256792
(3R,4R)-3-fluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-4-ol
CID 129406806
trimethyl-[1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-4-yl]oxysilane
CID 140675444
2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methylamino]ethanol
CID 71633905
N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetamide
CID 71629056
1-[(3S)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 99867847
5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 171059240
2-[(3R)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanamine
CID 99935212
2-(cyclopropylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 121208003
2-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methylamino]ethanol
CID 99867449

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?
The IUPAC name of 2-(2,2-dimethylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine (CID 123381029) is 2-(2,2-dimethylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine.
What is the SMILES notation for 2-(2,2-dimethylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?
The canonical SMILES for 2-(2,2-dimethylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine is CC1(C)CCCN1c1ncc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 2-(2,2-dimethylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?
The InChIKey is YSNLQOCPQPIRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BN3O2/c1-14(2)8-7-9-20(14)13-18-10-12(11-19-13)17-21-15(3,4)16(5,6)22-17/h10-11H,7-9H2,1-6H3.
What are the key properties of 2-(2,2-dimethylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?
2-(2,2-dimethylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine has a molecular weight of 303.21 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine is sourced from PubChem (CID 123381029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).