N-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine

C18H26BN3O2 — CID 165453920

IUPACN-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine
SMILESCCCCNc1ncc2c(B3OC(C)(C)C(C)(C)O3)cccc2n1
InChIInChI=1S/C18H26BN3O2/c1-6-7-11-20-16-21-12-13-14(9-8-10-15(13)22-16)19-23-17(2,3)18(4,5)24-19/h8-10,12H,6-7,11H2,1-5H3,(H,20,21,22)
InChIKeyYYDFUSRIPJDDGU-UHFFFAOYSA-N
MW327.24 g/mol
LogP3.14
Rot. Bonds5

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

N-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine (PubChem CID 165453920) has the molecular formula C18H26BN3O2 and a molecular weight of 327.24 g/mol. Its IUPAC name is N-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine.

Molecular Properties

Compound NameN-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine
PubChem CID165453920
Molecular FormulaC18H26BN3O2
Molecular Weight327.24 g/mol
Exact Mass327.21
IUPAC NameN-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine
SMILESCCCCNc1ncc2c(B3OC(C)(C)C(C)(C)O3)cccc2n1
InChIInChI=1S/C18H26BN3O2/c1-6-7-11-20-16-21-12-13-14(9-8-10-15(13)22-16)19-23-17(2,3)18(4,5)24-19/h8-10,12H,6-7,11H2,1-5H3,(H,20,21,22)
InChIKeyYYDFUSRIPJDDGU-UHFFFAOYSA-N
XLogP3.14
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide
CID 171396835
N-(3-butoxypropyl)quinazolin-2-amine
CID 114789297
N-butyl-6-methoxyquinazolin-2-amine
CID 141287869
3-methoxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 159455215
1-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 162788121
ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate
CID 131699596
N',N'-dimethyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]ethane-1,2-diamine
CID 90387864
2-[1,5-dihexoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58789473
2-[1,5-dioctoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102216227
6-methyl-N-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 91828107
N-butyl-5-chloro-8-iodopyrido[4,3-d]pyrimidin-2-amine
CID 137419989
N-[[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 75487258

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine?
The IUPAC name of N-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine (CID 165453920) is N-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine.
What is the SMILES notation for N-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine?
The canonical SMILES for N-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine is CCCCNc1ncc2c(B3OC(C)(C)C(C)(C)O3)cccc2n1.
What is the InChIKey of N-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine?
The InChIKey is YYDFUSRIPJDDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BN3O2/c1-6-7-11-20-16-21-12-13-14(9-8-10-15(13)22-16)19-23-17(2,3)18(4,5)24-19/h8-10,12H,6-7,11H2,1-5H3,(H,20,21,22).
What are the key properties of N-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine?
N-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine has a molecular weight of 327.24 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine is sourced from PubChem (CID 165453920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).