N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(morpholin-4-ylmethyl)prop-2-enamide

C22H22BrN5O2 — CID 5328985

IUPACN-[4-(3-bromoanilino)quinazolin-6-yl]-2-(morpholin-4-ylmethyl)prop-2-enamide
SMILESC=C(CN1CCOCC1)C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C22H22BrN5O2/c1-15(13-28-7-9-30-10-8-28)22(29)27-18-5-6-20-19(12-18)21(25-14-24-20)26-17-4-2-3-16(23)11-17/h2-6,11-12,14H,1,7-10,13H2,(H,27,29)(H,24,25,26)
InChIKeyVANCZLKVOHARGS-UHFFFAOYSA-N
MW468.36 g/mol
LogP3.96
Rot. Bonds6

About N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(morpholin-4-ylmethyl)prop-2-enamide

N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(morpholin-4-ylmethyl)prop-2-enamide (PubChem CID 5328985) has the molecular formula C22H22BrN5O2 and a molecular weight of 468.36 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(morpholin-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)quinazolin-6-yl]-2-(morpholin-4-ylmethyl)prop-2-enamide
PubChem CID5328985
Molecular FormulaC22H22BrN5O2
Molecular Weight468.36 g/mol
Exact Mass467.10
IUPAC NameN-[4-(3-bromoanilino)quinazolin-6-yl]-2-(morpholin-4-ylmethyl)prop-2-enamide
SMILESC=C(CN1CCOCC1)C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C22H22BrN5O2/c1-15(13-28-7-9-30-10-8-28)22(29)27-18-5-6-20-19(12-18)21(25-14-24-20)26-17-4-2-3-16(23)11-17/h2-6,11-12,14H,1,7-10,13H2,(H,27,29)(H,24,25,26)
InChIKeyVANCZLKVOHARGS-UHFFFAOYSA-N
XLogP3.96
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(morpholin-4-ylmethyl)prop-2-enamide?
The IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(morpholin-4-ylmethyl)prop-2-enamide (CID 5328985) is N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(morpholin-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(morpholin-4-ylmethyl)prop-2-enamide?
The canonical SMILES for N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(morpholin-4-ylmethyl)prop-2-enamide is C=C(CN1CCOCC1)C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(morpholin-4-ylmethyl)prop-2-enamide?
The InChIKey is VANCZLKVOHARGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O2/c1-15(13-28-7-9-30-10-8-28)22(29)27-18-5-6-20-19(12-18)21(25-14-24-20)26-17-4-2-3-16(23)11-17/h2-6,11-12,14H,1,7-10,13H2,(H,27,29)(H,24,25,26).
What are the key properties of N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(morpholin-4-ylmethyl)prop-2-enamide?
N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(morpholin-4-ylmethyl)prop-2-enamide has a molecular weight of 468.36 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(morpholin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 5328985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).