(E)-N'-[4-(3-bromoanilino)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide

C23H25BrN6O2 — CID 5329086

IUPAC(E)-N'-[4-(3-bromoanilino)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
SMILESCN(C)CCCNC(=O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C23H25BrN6O2/c1-30(2)12-4-11-25-21(31)9-10-22(32)28-18-7-8-20-19(14-18)23(27-15-26-20)29-17-6-3-5-16(24)13-17/h3,5-10,13-15H,4,11-12H2,1-2H3,(H,25,31)(H,28,32)(H,26,27,29)/b10-9+
InChIKeyJKAXXKYYTNYYGM-MDZDMXLPSA-N
MW497.40 g/mol
LogP3.70
Rot. Bonds9

About (E)-N'-[4-(3-bromoanilino)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide

(E)-N'-[4-(3-bromoanilino)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide (PubChem CID 5329086) has the molecular formula C23H25BrN6O2 and a molecular weight of 497.40 g/mol. Its IUPAC name is (E)-N'-[4-(3-bromoanilino)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide.

Molecular Properties

Compound Name(E)-N'-[4-(3-bromoanilino)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
PubChem CID5329086
Molecular FormulaC23H25BrN6O2
Molecular Weight497.40 g/mol
Exact Mass496.12
IUPAC Name(E)-N'-[4-(3-bromoanilino)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide
SMILESCN(C)CCCNC(=O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C23H25BrN6O2/c1-30(2)12-4-11-25-21(31)9-10-22(32)28-18-7-8-20-19(14-18)23(27-15-26-20)29-17-6-3-5-16(24)13-17/h3,5-10,13-15H,4,11-12H2,1-2H3,(H,25,31)(H,28,32)(H,26,27,29)/b10-9+
InChIKeyJKAXXKYYTNYYGM-MDZDMXLPSA-N
XLogP3.70
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.40
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-N-[3-(dimethylamino)propyl]but-2-enediamide?
The IUPAC name of (E)-N'-[4-(3-bromoanilino)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide (CID 5329086) is (E)-N'-[4-(3-bromoanilino)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide.
What is the SMILES notation for (E)-N'-[4-(3-bromoanilino)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide?
The canonical SMILES for (E)-N'-[4-(3-bromoanilino)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide is CN(C)CCCNC(=O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of (E)-N'-[4-(3-bromoanilino)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide?
The InChIKey is JKAXXKYYTNYYGM-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H25BrN6O2/c1-30(2)12-4-11-25-21(31)9-10-22(32)28-18-7-8-20-19(14-18)23(27-15-26-20)29-17-6-3-5-16(24)13-17/h3,5-10,13-15H,4,11-12H2,1-2H3,(H,25,31)(H,28,32)(H,26,27,29)/b10-9+.
What are the key properties of (E)-N'-[4-(3-bromoanilino)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide?
(E)-N'-[4-(3-bromoanilino)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide has a molecular weight of 497.40 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[4-(3-bromoanilino)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]but-2-enediamide is sourced from PubChem (CID 5329086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).