(E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide

C20H21N5O — CID 69317465

IUPAC(E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1
InChIInChI=1S/C20H21N5O/c1-25(2)12-6-9-19(26)23-16-10-11-18-17(13-16)20(22-14-21-18)24-15-7-4-3-5-8-15/h3-11,13-14H,12H2,1-2H3,(H,23,26)(H,21,22,24)/b9-6+
InChIKeySJPZGCRNYVGLKF-RMKNXTFCSA-N
MW347.42 g/mol
LogP3.43
Rot. Bonds6

About (E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide

(E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide (PubChem CID 69317465) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is (E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide
PubChem CID69317465
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name(E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1
InChIInChI=1S/C20H21N5O/c1-25(2)12-6-9-19(26)23-16-10-11-18-17(13-16)20(22-14-21-18)24-15-7-4-3-5-8-15/h3-11,13-14H,12H2,1-2H3,(H,23,26)(H,21,22,24)/b9-6+
InChIKeySJPZGCRNYVGLKF-RMKNXTFCSA-N
XLogP3.43
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.43
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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Related Compounds

(E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
CID 71215453
CID 88567720
CID 88567720
N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 68564223
ethyl 2-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 54202462
(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 24740099
(E)-4-(dimethylamino)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
CID 134150331
4-(dimethylamino)-N-phenylbut-2-enamide
CID 72514761
4-(dimethylamino)-N-[4-(4-fluoro-3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
CID 91280354
(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide
CID 5329078
(E)-N-[4-(bromoamino)quinazolin-6-yl]-4-(methylamino)but-2-enamide
CID 87696790
5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid
CID 57177273
(E)-5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid
CID 18176225

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide (CID 69317465) is (E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1.
What is the InChIKey of (E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide?
The InChIKey is SJPZGCRNYVGLKF-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H21N5O/c1-25(2)12-6-9-19(26)23-16-10-11-18-17(13-16)20(22-14-21-18)24-15-7-4-3-5-8-15/h3-11,13-14H,12H2,1-2H3,(H,23,26)(H,21,22,24)/b9-6+.
What are the key properties of (E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide?
(E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide has a molecular weight of 347.42 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 69317465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).