N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine

C20H23BN4O2 — CID 71152800

IUPACN-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine
SMILESCNc1nc(-c2cccnc2)nc2ccc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C20H23BN4O2/c1-19(2)20(3,4)27-21(26-19)14-8-9-16-15(11-14)18(22-5)25-17(24-16)13-7-6-10-23-12-13/h6-12H,1-5H3,(H,22,24,25)
InChIKeyAJKDIZPMTFSHRD-UHFFFAOYSA-N
MW362.24 g/mol
LogP3.03
Rot. Bonds3

About N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine

N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine (PubChem CID 71152800) has the molecular formula C20H23BN4O2 and a molecular weight of 362.24 g/mol. Its IUPAC name is N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine
PubChem CID71152800
Molecular FormulaC20H23BN4O2
Molecular Weight362.24 g/mol
Exact Mass362.19
IUPAC NameN-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine
SMILESCNc1nc(-c2cccnc2)nc2ccc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C20H23BN4O2/c1-19(2)20(3,4)27-21(26-19)14-8-9-16-15(11-14)18(22-5)25-17(24-16)13-7-6-10-23-12-13/h6-12H,1-5H3,(H,22,24,25)
InChIKeyAJKDIZPMTFSHRD-UHFFFAOYSA-N
XLogP3.03
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.24
LogP ≤ 53.03
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-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine?
The IUPAC name of N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine (CID 71152800) is N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine.
What is the SMILES notation for N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine?
The canonical SMILES for N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine is CNc1nc(-c2cccnc2)nc2ccc(B3OC(C)(C)C(C)(C)O3)cc12.
What is the InChIKey of N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine?
The InChIKey is AJKDIZPMTFSHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BN4O2/c1-19(2)20(3,4)27-21(26-19)14-8-9-16-15(11-14)18(22-5)25-17(24-16)13-7-6-10-23-12-13/h6-12H,1-5H3,(H,22,24,25).
What are the key properties of N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine?
N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine has a molecular weight of 362.24 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine is sourced from PubChem (CID 71152800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).