6-bromo-N-[3-isocyano-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine

C20H18BrN5O — CID 59452148

IUPAC6-bromo-N-[3-isocyano-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine
SMILES[C-]#[N+]c1cc(CN2CCOCC2)cc(Nc2ncc3cc(Br)ccc3n2)c1
InChIInChI=1S/C20H18BrN5O/c1-22-17-8-14(13-26-4-6-27-7-5-26)9-18(11-17)24-20-23-12-15-10-16(21)2-3-19(15)25-20/h2-3,8-12H,4-7,13H2,(H,23,24,25)
InChIKeyKIMFRUYUVYDATI-UHFFFAOYSA-N
MW424.30 g/mol
LogP4.52
Rot. Bonds4

About 6-bromo-N-[3-isocyano-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine

6-bromo-N-[3-isocyano-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine (PubChem CID 59452148) has the molecular formula C20H18BrN5O and a molecular weight of 424.30 g/mol. Its IUPAC name is 6-bromo-N-[3-isocyano-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name6-bromo-N-[3-isocyano-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine
PubChem CID59452148
Molecular FormulaC20H18BrN5O
Molecular Weight424.30 g/mol
Exact Mass423.07
IUPAC Name6-bromo-N-[3-isocyano-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine
SMILES[C-]#[N+]c1cc(CN2CCOCC2)cc(Nc2ncc3cc(Br)ccc3n2)c1
InChIInChI=1S/C20H18BrN5O/c1-22-17-8-14(13-26-4-6-27-7-5-26)9-18(11-17)24-20-23-12-15-10-16(21)2-3-19(15)25-20/h2-3,8-12H,4-7,13H2,(H,23,24,25)
InChIKeyKIMFRUYUVYDATI-UHFFFAOYSA-N
XLogP4.52
TPSA54.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-bromo-N-[3-isocyano-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[3-isocyano-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine?
The IUPAC name of 6-bromo-N-[3-isocyano-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine (CID 59452148) is 6-bromo-N-[3-isocyano-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine.
What is the SMILES notation for 6-bromo-N-[3-isocyano-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine?
The canonical SMILES for 6-bromo-N-[3-isocyano-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine is [C-]#[N+]c1cc(CN2CCOCC2)cc(Nc2ncc3cc(Br)ccc3n2)c1.
What is the InChIKey of 6-bromo-N-[3-isocyano-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine?
The InChIKey is KIMFRUYUVYDATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O/c1-22-17-8-14(13-26-4-6-27-7-5-26)9-18(11-17)24-20-23-12-15-10-16(21)2-3-19(15)25-20/h2-3,8-12H,4-7,13H2,(H,23,24,25).
What are the key properties of 6-bromo-N-[3-isocyano-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine?
6-bromo-N-[3-isocyano-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine has a molecular weight of 424.30 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[3-isocyano-5-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 59452148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).