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

C21H25BN4O2 — CID 174708031

IUPACN-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)quinazolin-4-amine
SMILESCNc1nc(-c2cccnc2)nc2ccc(B3OCC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C21H25BN4O2/c1-20(2)13-27-22(28-21(20,3)4)15-8-9-17-16(11-15)19(23-5)26-18(25-17)14-7-6-10-24-12-14/h6-12H,13H2,1-5H3,(H,23,25,26)
InChIKeyDAGHRCMETIHKJE-UHFFFAOYSA-N
MW376.27 g/mol
LogP3.28
Rot. Bonds3

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

N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)quinazolin-4-amine (PubChem CID 174708031) has the molecular formula C21H25BN4O2 and a molecular weight of 376.27 g/mol. Its IUPAC name is N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)quinazolin-4-amine
PubChem CID174708031
Molecular FormulaC21H25BN4O2
Molecular Weight376.27 g/mol
Exact Mass376.21
IUPAC NameN-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)quinazolin-4-amine
SMILESCNc1nc(-c2cccnc2)nc2ccc(B3OCC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C21H25BN4O2/c1-20(2)13-27-22(28-21(20,3)4)15-8-9-17-16(11-15)19(23-5)26-18(25-17)14-7-6-10-24-12-14/h6-12H,13H2,1-5H3,(H,23,25,26)
InChIKeyDAGHRCMETIHKJE-UHFFFAOYSA-N
XLogP3.28
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N,6-dimethyl-2-pyridin-3-ylquinazolin-4-amine;ethane
CID 144500540
N-methyl-6-(4-methylphenyl)-2-pyridin-3-ylquinazolin-4-amine
CID 71180199
3-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]phenol
CID 67297993
1-methyl-4-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]cyclohexa-2,4-dien-1-ol
CID 163904457
N-methyl-6-(3-nitrophenyl)-2-pyridin-3-ylquinazolin-4-amine
CID 89347896
N-methyl-2-pyridin-3-ylquinazolin-4-amine;propane
CID 142952952
6-(3-fluoro-4-iodophenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine
CID 122494265
6-(5-methoxy-3-pyridinyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine
CID 71179842
N-methyl-6-(4-propoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
CID 71179891
N-methyl-6-(3-methylsulfinylphenyl)-2-pyridin-3-ylquinazolin-4-amine
CID 71274519
6-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine
CID 71274599
N-methyl-2-pyridin-3-yl-6-[3-(2-pyrrol-1-ylethoxy)phenyl]quinazolin-4-amine
CID 71179868

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)quinazolin-4-amine?
The IUPAC name of N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)quinazolin-4-amine (CID 174708031) is N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-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-dioxaborinan-2-yl)quinazolin-4-amine?
The canonical SMILES for N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)quinazolin-4-amine is CNc1nc(-c2cccnc2)nc2ccc(B3OCC(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-dioxaborinan-2-yl)quinazolin-4-amine?
The InChIKey is DAGHRCMETIHKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BN4O2/c1-20(2)13-27-22(28-21(20,3)4)15-8-9-17-16(11-15)19(23-5)26-18(25-17)14-7-6-10-24-12-14/h6-12H,13H2,1-5H3,(H,23,25,26).
What are the key properties of N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)quinazolin-4-amine?
N-methyl-2-pyridin-3-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)quinazolin-4-amine has a molecular weight of 376.27 g/mol, XLogP of 3.28, 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-dioxaborinan-2-yl)quinazolin-4-amine is sourced from PubChem (CID 174708031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).