5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine

C13H18BN3O2 — CID 170902019

IUPAC5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1c[nH]c2ncnc(B3OC(C)(C)C(C)(C)O3)c12
InChIInChI=1S/C13H18BN3O2/c1-8-6-15-11-9(8)10(16-7-17-11)14-18-12(2,3)13(4,5)19-14/h6-7H,1-5H3,(H,15,16,17)
InChIKeyPGHMQANOZHHNRQ-UHFFFAOYSA-N
MW259.12 g/mol
LogP1.57
Rot. Bonds1

About 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine

5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 170902019) has the molecular formula C13H18BN3O2 and a molecular weight of 259.12 g/mol. Its IUPAC name is 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID170902019
Molecular FormulaC13H18BN3O2
Molecular Weight259.12 g/mol
Exact Mass259.15
IUPAC Name5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1c[nH]c2ncnc(B3OC(C)(C)C(C)(C)O3)c12
InChIInChI=1S/C13H18BN3O2/c1-8-6-15-11-9(8)10(16-7-17-11)14-18-12(2,3)13(4,5)19-14/h6-7H,1-5H3,(H,15,16,17)
InChIKeyPGHMQANOZHHNRQ-UHFFFAOYSA-N
XLogP1.57
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine (CID 170902019) is 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine is Cc1c[nH]c2ncnc(B3OC(C)(C)C(C)(C)O3)c12.
What is the InChIKey of 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is PGHMQANOZHHNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BN3O2/c1-8-6-15-11-9(8)10(16-7-17-11)14-18-12(2,3)13(4,5)19-14/h6-7H,1-5H3,(H,15,16,17).
What are the key properties of 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine?
5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 259.12 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 170902019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).