N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine

C15H19BN4O2 — CID 123324816

IUPACN-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine
SMILESCC1(C)OB(c2ccnc(Nc3ccncn3)c2)OC1(C)C
InChIInChI=1S/C15H19BN4O2/c1-14(2)15(3,4)22-16(21-14)11-5-8-18-13(9-11)20-12-6-7-17-10-19-12/h5-10H,1-4H3,(H,17,18,19,20)
InChIKeyCTLUANOHFNTADS-UHFFFAOYSA-N
MW298.15 g/mol
LogP1.91
Rot. Bonds3

About N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine

N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine (PubChem CID 123324816) has the molecular formula C15H19BN4O2 and a molecular weight of 298.15 g/mol. Its IUPAC name is N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine
PubChem CID123324816
Molecular FormulaC15H19BN4O2
Molecular Weight298.15 g/mol
Exact Mass298.16
IUPAC NameN-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine
SMILESCC1(C)OB(c2ccnc(Nc3ccncn3)c2)OC1(C)C
InChIInChI=1S/C15H19BN4O2/c1-14(2)15(3,4)22-16(21-14)11-5-8-18-13(9-11)20-12-6-7-17-10-19-12/h5-10H,1-4H3,(H,17,18,19,20)
InChIKeyCTLUANOHFNTADS-UHFFFAOYSA-N
XLogP1.91
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.15
LogP ≤ 51.91
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 N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine?
The IUPAC name of N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine (CID 123324816) is N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine is CC1(C)OB(c2ccnc(Nc3ccncn3)c2)OC1(C)C.
What is the InChIKey of N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine?
The InChIKey is CTLUANOHFNTADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BN4O2/c1-14(2)15(3,4)22-16(21-14)11-5-8-18-13(9-11)20-12-6-7-17-10-19-12/h5-10H,1-4H3,(H,17,18,19,20).
What are the key properties of N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine?
N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 298.15 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 123324816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).