acetylene;benzene;2-cyclopropyl-N-[1-(2-dimethylboranyl-5-fluorophenyl)ethenyl]-1,2-dihydroquinazolin-4-amine

C29H31BFN3 — CID 142160144

IUPACacetylene;benzene;2-cyclopropyl-N-[1-(2-dimethylboranyl-5-fluorophenyl)ethenyl]-1,2-dihydroquinazolin-4-amine
SMILESC#C.C=C(NC1=NC(C2CC2)Nc2ccccc21)c1cc(F)ccc1B(C)C.c1ccccc1
InChIInChI=1S/C21H23BFN3.C6H6.C2H2/c1-13(17-12-15(23)10-11-18(17)22(2)3)24-21-16-6-4-5-7-19(16)25-20(26-21)14-8-9-14;1-2-4-6-5-3-1;1-2/h4-7,10-12,14,20,25H,1,8-9H2,2-3H3,(H,24,26);1-6H;1-2H
InChIKeyNLUSHDVBRRZGQT-UHFFFAOYSA-N
MW451.40 g/mol
LogP5.89
Rot. Bonds4

About acetylene;benzene;2-cyclopropyl-N-[1-(2-dimethylboranyl-5-fluorophenyl)ethenyl]-1,2-dihydroquinazolin-4-amine

acetylene;benzene;2-cyclopropyl-N-[1-(2-dimethylboranyl-5-fluorophenyl)ethenyl]-1,2-dihydroquinazolin-4-amine (PubChem CID 142160144) has the molecular formula C29H31BFN3 and a molecular weight of 451.40 g/mol. Its IUPAC name is acetylene;benzene;2-cyclopropyl-N-[1-(2-dimethylboranyl-5-fluorophenyl)ethenyl]-1,2-dihydroquinazolin-4-amine.

Molecular Properties

Compound Nameacetylene;benzene;2-cyclopropyl-N-[1-(2-dimethylboranyl-5-fluorophenyl)ethenyl]-1,2-dihydroquinazolin-4-amine
PubChem CID142160144
Molecular FormulaC29H31BFN3
Molecular Weight451.40 g/mol
Exact Mass451.26
IUPAC Nameacetylene;benzene;2-cyclopropyl-N-[1-(2-dimethylboranyl-5-fluorophenyl)ethenyl]-1,2-dihydroquinazolin-4-amine
SMILESC#C.C=C(NC1=NC(C2CC2)Nc2ccccc21)c1cc(F)ccc1B(C)C.c1ccccc1
InChIInChI=1S/C21H23BFN3.C6H6.C2H2/c1-13(17-12-15(23)10-11-18(17)22(2)3)24-21-16-6-4-5-7-19(16)25-20(26-21)14-8-9-14;1-2-4-6-5-3-1;1-2/h4-7,10-12,14,20,25H,1,8-9H2,2-3H3,(H,24,26);1-6H;1-2H
InChIKeyNLUSHDVBRRZGQT-UHFFFAOYSA-N
XLogP5.89
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.40
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze acetylene;benzene;2-cyclopropyl-N-[1-(2-dimethylboranyl-5-fluorophenyl)ethenyl]-1,2-dihydroquinazolin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[1-[5-fluoro-2-(propylamino)phenyl]ethenyl]-2-methyl-1,2-dihydroquinazolin-4-amine
CID 142128548
N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-phenyl-1,2-dihydroquinazolin-4-amine
CID 142125816
2-cyclobutyl-1,2-dihydroquinazolin-4-amine
CID 10198117
N-[2-(2-ethenylbenzenecarboximidoyl)-1,2-dihydroquinazolin-4-yl]-N'-ethyl-5-fluoro-2-methylbenzenecarboximidamide
CID 142127649
N-[1-(5-fluoro-2-methylphenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-4-amine;pentane
CID 142126193
2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
CID 11352664
2-carboxy-4-cyclopropyl-5-(4-fluorophenyl)phenolate
CID 131746407
4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide
CID 11215502
(2,4-difluorophenyl)boronic acid;1-[2-(2,4-difluorophenyl)phenyl]ethanone
CID 68815126
(4-fluoro-2-methylphenyl)-dimethylborane
CID 59420238
[2-(2,4-difluorophenyl)phenyl]boronic acid
CID 22288640
2-cyclopropyl-5-fluorobenzoic acid
CID 62490498

Frequently Asked Questions

What is the IUPAC name of acetylene;benzene;2-cyclopropyl-N-[1-(2-dimethylboranyl-5-fluorophenyl)ethenyl]-1,2-dihydroquinazolin-4-amine?
The IUPAC name of acetylene;benzene;2-cyclopropyl-N-[1-(2-dimethylboranyl-5-fluorophenyl)ethenyl]-1,2-dihydroquinazolin-4-amine (CID 142160144) is acetylene;benzene;2-cyclopropyl-N-[1-(2-dimethylboranyl-5-fluorophenyl)ethenyl]-1,2-dihydroquinazolin-4-amine.
What is the SMILES notation for acetylene;benzene;2-cyclopropyl-N-[1-(2-dimethylboranyl-5-fluorophenyl)ethenyl]-1,2-dihydroquinazolin-4-amine?
The canonical SMILES for acetylene;benzene;2-cyclopropyl-N-[1-(2-dimethylboranyl-5-fluorophenyl)ethenyl]-1,2-dihydroquinazolin-4-amine is C#C.C=C(NC1=NC(C2CC2)Nc2ccccc21)c1cc(F)ccc1B(C)C.c1ccccc1.
What is the InChIKey of acetylene;benzene;2-cyclopropyl-N-[1-(2-dimethylboranyl-5-fluorophenyl)ethenyl]-1,2-dihydroquinazolin-4-amine?
The InChIKey is NLUSHDVBRRZGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BFN3.C6H6.C2H2/c1-13(17-12-15(23)10-11-18(17)22(2)3)24-21-16-6-4-5-7-19(16)25-20(26-21)14-8-9-14;1-2-4-6-5-3-1;1-2/h4-7,10-12,14,20,25H,1,8-9H2,2-3H3,(H,24,26);1-6H;1-2H.
What are the key properties of acetylene;benzene;2-cyclopropyl-N-[1-(2-dimethylboranyl-5-fluorophenyl)ethenyl]-1,2-dihydroquinazolin-4-amine?
acetylene;benzene;2-cyclopropyl-N-[1-(2-dimethylboranyl-5-fluorophenyl)ethenyl]-1,2-dihydroquinazolin-4-amine has a molecular weight of 451.40 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;benzene;2-cyclopropyl-N-[1-(2-dimethylboranyl-5-fluorophenyl)ethenyl]-1,2-dihydroquinazolin-4-amine is sourced from PubChem (CID 142160144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).