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

C18H23BN4O2 — CID 123992583

IUPAC2-cyclopropyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine
SMILESCC1(C)OB(c2ccnc(Nc3ccnc(C4CC4)n3)c2)OC1(C)C
InChIInChI=1S/C18H23BN4O2/c1-17(2)18(3,4)25-19(24-17)13-7-9-20-15(11-13)22-14-8-10-21-16(23-14)12-5-6-12/h7-12H,5-6H2,1-4H3,(H,20,21,22,23)
InChIKeyFZRNONMOZONJQG-UHFFFAOYSA-N
MW338.22 g/mol
LogP2.79
Rot. Bonds4

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

2-cyclopropyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine (PubChem CID 123992583) has the molecular formula C18H23BN4O2 and a molecular weight of 338.22 g/mol. Its IUPAC name is 2-cyclopropyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-cyclopropyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine
PubChem CID123992583
Molecular FormulaC18H23BN4O2
Molecular Weight338.22 g/mol
Exact Mass338.19
IUPAC Name2-cyclopropyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine
SMILESCC1(C)OB(c2ccnc(Nc3ccnc(C4CC4)n3)c2)OC1(C)C
InChIInChI=1S/C18H23BN4O2/c1-17(2)18(3,4)25-19(24-17)13-7-9-20-15(11-13)22-14-8-10-21-16(23-14)12-5-6-12/h7-12H,5-6H2,1-4H3,(H,20,21,22,23)
InChIKeyFZRNONMOZONJQG-UHFFFAOYSA-N
XLogP2.79
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 52.79
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 2-cyclopropyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine?
The IUPAC name of 2-cyclopropyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine (CID 123992583) is 2-cyclopropyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for 2-cyclopropyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for 2-cyclopropyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine is CC1(C)OB(c2ccnc(Nc3ccnc(C4CC4)n3)c2)OC1(C)C.
What is the InChIKey of 2-cyclopropyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine?
The InChIKey is FZRNONMOZONJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BN4O2/c1-17(2)18(3,4)25-19(24-17)13-7-9-20-15(11-13)22-14-8-10-21-16(23-14)12-5-6-12/h7-12H,5-6H2,1-4H3,(H,20,21,22,23).
What are the key properties of 2-cyclopropyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine?
2-cyclopropyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 338.22 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 123992583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).