(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(dimethylamino)prop-2-enamide

C19H18BrN5O — CID 5328986

IUPAC(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(dimethylamino)prop-2-enamide
SMILESCN(C)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C19H18BrN5O/c1-25(2)9-8-18(26)23-15-6-7-17-16(11-15)19(22-12-21-17)24-14-5-3-4-13(20)10-14/h3-12H,1-2H3,(H,23,26)(H,21,22,24)/b9-8+
InChIKeyFSGPEDYXNUKDAG-CMDGGOBGSA-N
MW412.29 g/mol
LogP4.15
Rot. Bonds5

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

(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(dimethylamino)prop-2-enamide (PubChem CID 5328986) has the molecular formula C19H18BrN5O and a molecular weight of 412.29 g/mol. Its IUPAC name is (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(dimethylamino)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(dimethylamino)prop-2-enamide
PubChem CID5328986
Molecular FormulaC19H18BrN5O
Molecular Weight412.29 g/mol
Exact Mass411.07
IUPAC Name(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(dimethylamino)prop-2-enamide
SMILESCN(C)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C19H18BrN5O/c1-25(2)9-8-18(26)23-15-6-7-17-16(11-15)19(22-12-21-17)24-14-5-3-4-13(20)10-14/h3-12H,1-2H3,(H,23,26)(H,21,22,24)/b9-8+
InChIKeyFSGPEDYXNUKDAG-CMDGGOBGSA-N
XLogP4.15
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(dimethylamino)prop-2-enamide?
The IUPAC name of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(dimethylamino)prop-2-enamide (CID 5328986) is (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(dimethylamino)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(dimethylamino)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(dimethylamino)prop-2-enamide is CN(C)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(dimethylamino)prop-2-enamide?
The InChIKey is FSGPEDYXNUKDAG-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H18BrN5O/c1-25(2)9-8-18(26)23-15-6-7-17-16(11-15)19(22-12-21-17)24-14-5-3-4-13(20)10-14/h3-12H,1-2H3,(H,23,26)(H,21,22,24)/b9-8+.
What are the key properties of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(dimethylamino)prop-2-enamide?
(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(dimethylamino)prop-2-enamide has a molecular weight of 412.29 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(dimethylamino)prop-2-enamide is sourced from PubChem (CID 5328986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).