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

C20H18Cl2FN5O — CID 68564223

IUPACN-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)CC=CC(=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)
InChIKeyXDYCDXFDVOBDOO-UHFFFAOYSA-N
MW434.30 g/mol
LogP4.88
Rot. Bonds6

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

N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 68564223) has the molecular formula C20H18Cl2FN5O and a molecular weight of 434.30 g/mol. Its IUPAC name is N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound NameN-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID68564223
Molecular FormulaC20H18Cl2FN5O
Molecular Weight434.30 g/mol
Exact Mass433.09
IUPAC NameN-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)CC=CC(=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)
InChIKeyXDYCDXFDVOBDOO-UHFFFAOYSA-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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Related Compounds

(E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(methylamino)but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-[methyl((111C)methyl)amino]but-2-enamide;4-N-(4,5-dichloro-2-fluorophenyl)quinazoline-4,6-diamine
CID 161175694
(E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 69317465
(E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
CID 71215453
(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 24740099
CID 88567720
CID 88567720
(E)-5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid
CID 18176225
5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid
CID 57177273
(E)-N-[4-(3-chloro-4-fluoroanilino)-5-methylquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 156889672
4-(dimethylamino)-N-[4-(4-fluoro-3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
CID 91280354
N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]-4-(dimethylamino)but-2-enamide
CID 78110585
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(2,2,2-trifluoroethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 118900255
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 130205525

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 68564223) is N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is CN(C)CC=CC(=O)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1.
What is the InChIKey of N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is XDYCDXFDVOBDOO-UHFFFAOYSA-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).
What are the key properties of N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
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 N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 68564223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).