5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-N-ethyl-4-methoxypyrimidin-2-amine

C12H18BN3O3 — CID 70214724

IUPAC5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-N-ethyl-4-methoxypyrimidin-2-amine
SMILESC=C1OB(c2cnc(NCC)nc2OC)OC1(C)C
InChIInChI=1S/C12H18BN3O3/c1-6-14-11-15-7-9(10(16-11)17-5)13-18-8(2)12(3,4)19-13/h7H,2,6H2,1,3-5H3,(H,14,15,16)
InChIKeyAYICVYVBOBITQR-UHFFFAOYSA-N
MW263.11 g/mol
LogP0.95
Rot. Bonds4

About 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-N-ethyl-4-methoxypyrimidin-2-amine

5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-N-ethyl-4-methoxypyrimidin-2-amine (PubChem CID 70214724) has the molecular formula C12H18BN3O3 and a molecular weight of 263.11 g/mol. Its IUPAC name is 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-N-ethyl-4-methoxypyrimidin-2-amine.

Molecular Properties

Compound Name5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-N-ethyl-4-methoxypyrimidin-2-amine
PubChem CID70214724
Molecular FormulaC12H18BN3O3
Molecular Weight263.11 g/mol
Exact Mass263.14
IUPAC Name5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-N-ethyl-4-methoxypyrimidin-2-amine
SMILESC=C1OB(c2cnc(NCC)nc2OC)OC1(C)C
InChIInChI=1S/C12H18BN3O3/c1-6-14-11-15-7-9(10(16-11)17-5)13-18-8(2)12(3,4)19-13/h7H,2,6H2,1,3-5H3,(H,14,15,16)
InChIKeyAYICVYVBOBITQR-UHFFFAOYSA-N
XLogP0.95
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.11
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-N-ethyl-4-methoxypyrimidin-2-amine?
The IUPAC name of 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-N-ethyl-4-methoxypyrimidin-2-amine (CID 70214724) is 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-N-ethyl-4-methoxypyrimidin-2-amine.
What is the SMILES notation for 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-N-ethyl-4-methoxypyrimidin-2-amine?
The canonical SMILES for 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-N-ethyl-4-methoxypyrimidin-2-amine is C=C1OB(c2cnc(NCC)nc2OC)OC1(C)C.
What is the InChIKey of 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-N-ethyl-4-methoxypyrimidin-2-amine?
The InChIKey is AYICVYVBOBITQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BN3O3/c1-6-14-11-15-7-9(10(16-11)17-5)13-18-8(2)12(3,4)19-13/h7H,2,6H2,1,3-5H3,(H,14,15,16).
What are the key properties of 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-N-ethyl-4-methoxypyrimidin-2-amine?
5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-N-ethyl-4-methoxypyrimidin-2-amine has a molecular weight of 263.11 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-N-ethyl-4-methoxypyrimidin-2-amine is sourced from PubChem (CID 70214724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).