(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

C20H18Cl2FN5O — CID 21080010

IUPAC(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1
InChIInChI=1S/C20H18Cl2FN5O/c1-28(2)7-3-4-19(29)26-12-5-6-17-13(8-12)20(25-11-24-17)27-18-10-15(22)14(21)9-16(18)23/h3-6,8-11H,7H2,1-2H3,(H,26,29)(H,24,25,27)/b4-3+
InChIKeyXDYCDXFDVOBDOO-ONEGZZNKSA-N
MW434.30 g/mol
LogP4.88
Rot. Bonds6

About (E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 21080010) has the molecular formula C20H18Cl2FN5O and a molecular weight of 434.30 g/mol. Its IUPAC name is (E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID21080010
Molecular FormulaC20H18Cl2FN5O
Molecular Weight434.30 g/mol
Exact Mass433.09
IUPAC Name(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1
InChIInChI=1S/C20H18Cl2FN5O/c1-28(2)7-3-4-19(29)26-12-5-6-17-13(8-12)20(25-11-24-17)27-18-10-15(22)14(21)9-16(18)23/h3-6,8-11H,7H2,1-2H3,(H,26,29)(H,24,25,27)/b4-3+
InChIKeyXDYCDXFDVOBDOO-ONEGZZNKSA-N
XLogP4.88
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.30
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 21080010) is (E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1.
What is the InChIKey of (E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is XDYCDXFDVOBDOO-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H18Cl2FN5O/c1-28(2)7-3-4-19(29)26-12-5-6-17-13(8-12)20(25-11-24-17)27-18-10-15(22)14(21)9-16(18)23/h3-6,8-11H,7H2,1-2H3,(H,26,29)(H,24,25,27)/b4-3+.
What are the key properties of (E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 434.30 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 21080010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).