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

C23H28BN3O2 — CID 174020704

IUPACN-(1-phenylpropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine
SMILESCCC(Nc1ncnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1
InChIInChI=1S/C23H28BN3O2/c1-6-19(16-10-8-7-9-11-16)27-21-18-14-17(12-13-20(18)25-15-26-21)24-28-22(2,3)23(4,5)29-24/h7-15,19H,6H2,1-5H3,(H,25,26,27)
InChIKeyPXTRVJQUAFPJQB-UHFFFAOYSA-N
MW389.31 g/mol
LogP4.49
Rot. Bonds5

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

N-(1-phenylpropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine (PubChem CID 174020704) has the molecular formula C23H28BN3O2 and a molecular weight of 389.31 g/mol. Its IUPAC name is N-(1-phenylpropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(1-phenylpropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine
PubChem CID174020704
Molecular FormulaC23H28BN3O2
Molecular Weight389.31 g/mol
Exact Mass389.23
IUPAC NameN-(1-phenylpropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine
SMILESCCC(Nc1ncnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1
InChIInChI=1S/C23H28BN3O2/c1-6-19(16-10-8-7-9-11-16)27-21-18-14-17(12-13-20(18)25-15-26-21)24-28-22(2,3)23(4,5)29-24/h7-15,19H,6H2,1-5H3,(H,25,26,27)
InChIKeyPXTRVJQUAFPJQB-UHFFFAOYSA-N
XLogP4.49
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.31
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[(1R)-1-phenylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide
CID 56935103
6-chloro-4-N-(1-phenylpropyl)pyrimidine-4,5-diamine
CID 63021888
6-N-ethyl-5-methyl-4-N-(1-phenylpropyl)pyrimidine-4,6-diamine
CID 80821688
N-[(1R)-1-phenylethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine
CID 145173152
4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
phenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 174108740
(S)-phenyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 99773699
4-N-(1-phenylpropyl)pyrimidine-4,5-diamine
CID 79916019
3-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
CID 53425654
4,4,5,5-tetramethyl-2-[4-[(3R)-3-phenylpent-1-ynyl]phenyl]-1,3,2-dioxaborolane
CID 138911295
10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthro[9,10-b]pyrazine
CID 154011907
methyl 4-(1-phenylpropylamino)quinazoline-8-carboxylate
CID 90908057

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylpropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine?
The IUPAC name of N-(1-phenylpropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine (CID 174020704) is N-(1-phenylpropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine.
What is the SMILES notation for N-(1-phenylpropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine?
The canonical SMILES for N-(1-phenylpropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine is CCC(Nc1ncnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1.
What is the InChIKey of N-(1-phenylpropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine?
The InChIKey is PXTRVJQUAFPJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BN3O2/c1-6-19(16-10-8-7-9-11-16)27-21-18-14-17(12-13-20(18)25-15-26-21)24-28-22(2,3)23(4,5)29-24/h7-15,19H,6H2,1-5H3,(H,25,26,27).
What are the key properties of N-(1-phenylpropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine?
N-(1-phenylpropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine has a molecular weight of 389.31 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylpropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine is sourced from PubChem (CID 174020704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).