N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-ynamide

C20H18BrN5O — CID 5328954

IUPACN-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-ynamide
SMILESCN(C)CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C20H18BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3,5-6,8-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)
InChIKeyOTMPOVZNMVTURI-UHFFFAOYSA-N
MW424.30 g/mol
LogP3.64
Rot. Bonds4

About N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-ynamide

N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-ynamide (PubChem CID 5328954) has the molecular formula C20H18BrN5O and a molecular weight of 424.30 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-ynamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-ynamide
PubChem CID5328954
Molecular FormulaC20H18BrN5O
Molecular Weight424.30 g/mol
Exact Mass423.07
IUPAC NameN-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-ynamide
SMILESCN(C)CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C20H18BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3,5-6,8-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)
InChIKeyOTMPOVZNMVTURI-UHFFFAOYSA-N
XLogP3.64
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-ynamide?
The IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-ynamide (CID 5328954) is N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-ynamide.
What is the SMILES notation for N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-ynamide?
The canonical SMILES for N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-ynamide is CN(C)CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-ynamide?
The InChIKey is OTMPOVZNMVTURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3,5-6,8-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25).
What are the key properties of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-ynamide?
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-ynamide has a molecular weight of 424.30 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-ynamide is sourced from PubChem (CID 5328954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).