(E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide

C21H23N5O — CID 71215453

IUPAC(E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
SMILESCc1cccc(Nc2ncnc3ccc(NC(=O)/C=C/CN(C)C)cc23)c1
InChIInChI=1S/C21H23N5O/c1-15-6-4-7-16(12-15)25-21-18-13-17(9-10-19(18)22-14-23-21)24-20(27)8-5-11-26(2)3/h4-10,12-14H,11H2,1-3H3,(H,24,27)(H,22,23,25)/b8-5+
InChIKeyNOKAVTWTGOCNBN-VMPITWQZSA-N
MW361.45 g/mol
LogP3.74
Rot. Bonds6

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

(E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide (PubChem CID 71215453) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
PubChem CID71215453
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name(E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
SMILESCc1cccc(Nc2ncnc3ccc(NC(=O)/C=C/CN(C)C)cc23)c1
InChIInChI=1S/C21H23N5O/c1-15-6-4-7-16(12-15)25-21-18-13-17(9-10-19(18)22-14-23-21)24-20(27)8-5-11-26(2)3/h4-10,12-14H,11H2,1-3H3,(H,24,27)(H,22,23,25)/b8-5+
InChIKeyNOKAVTWTGOCNBN-VMPITWQZSA-N
XLogP3.74
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.74
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)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 69317465
CID 88567720
CID 88567720
ethyl 2-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 54202462
(E)-4-(dimethylamino)-N-(3-methylphenyl)but-2-enamide
CID 118034064
N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 68564223
(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 24740099
4-(5,5-dimethyl-2-oxomorpholin-4-yl)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
CID 70039793
(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide
CID 5329078
4-(dimethylamino)-N-[4-(4-fluoro-3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
CID 91280354
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide
CID 44629538
(E)-4-(dimethylamino)-N-[3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]phenyl]but-2-enamide
CID 137376582
ethyl 2-[[4-[[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 67024464

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide (CID 71215453) is (E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide is Cc1cccc(Nc2ncnc3ccc(NC(=O)/C=C/CN(C)C)cc23)c1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide?
The InChIKey is NOKAVTWTGOCNBN-VMPITWQZSA-N. The full InChI is InChI=1S/C21H23N5O/c1-15-6-4-7-16(12-15)25-21-18-13-17(9-10-19(18)22-14-23-21)24-20(27)8-5-11-26(2)3/h4-10,12-14H,11H2,1-3H3,(H,24,27)(H,22,23,25)/b8-5+.
What are the key properties of (E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide?
(E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide has a molecular weight of 361.45 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 71215453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).