N-(4-anilino-7-prop-2-ynylquinazolin-6-yl)prop-2-enamide

C20H16N4O — CID 142929605

IUPACN-(4-anilino-7-prop-2-ynylquinazolin-6-yl)prop-2-enamide
SMILESC#CCc1cc2ncnc(Nc3ccccc3)c2cc1NC(=O)C=C
InChIInChI=1S/C20H16N4O/c1-3-8-14-11-18-16(12-17(14)24-19(25)4-2)20(22-13-21-18)23-15-9-6-5-7-10-15/h1,4-7,9-13H,2,8H2,(H,24,25)(H,21,22,23)
InChIKeyRQGISLAKYVVVSQ-UHFFFAOYSA-N
MW328.38 g/mol
LogP3.67
Rot. Bonds5

About N-(4-anilino-7-prop-2-ynylquinazolin-6-yl)prop-2-enamide

N-(4-anilino-7-prop-2-ynylquinazolin-6-yl)prop-2-enamide (PubChem CID 142929605) has the molecular formula C20H16N4O and a molecular weight of 328.38 g/mol. Its IUPAC name is N-(4-anilino-7-prop-2-ynylquinazolin-6-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-anilino-7-prop-2-ynylquinazolin-6-yl)prop-2-enamide
PubChem CID142929605
Molecular FormulaC20H16N4O
Molecular Weight328.38 g/mol
Exact Mass328.13
IUPAC NameN-(4-anilino-7-prop-2-ynylquinazolin-6-yl)prop-2-enamide
SMILESC#CCc1cc2ncnc(Nc3ccccc3)c2cc1NC(=O)C=C
InChIInChI=1S/C20H16N4O/c1-3-8-14-11-18-16(12-17(14)24-19(25)4-2)20(22-13-21-18)23-15-9-6-5-7-10-15/h1,4-7,9-13H,2,8H2,(H,24,25)(H,21,22,23)
InChIKeyRQGISLAKYVVVSQ-UHFFFAOYSA-N
XLogP3.67
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-anilino-7-prop-1-ynylquinazolin-6-yl)prop-2-enamide;ethane
CID 167542478
N-[4-(4-bromoanilino)quinazolin-6-yl]prop-2-enamide
CID 15159375
N-[7-[4-(dimethylamino)butoxy]-4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide
CID 18535828
2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid
CID 87085203
N-[4-(3-bromoanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide
CID 69320575
N-[4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide
CID 66555108
N-[4-(3-bromoanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide
CID 69314895
4-phenylmethoxyaniline;N-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide
CID 18535778
N-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide
CID 53354143
N-hydroxy-4-[4-(3-methylanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypentanamide
CID 141463657
ethyl 4-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutanoate
CID 150328696
N-[4-[[7-(2-methoxyethoxy)-6-(prop-2-enoylamino)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 66556108

Frequently Asked Questions

What is the IUPAC name of N-(4-anilino-7-prop-2-ynylquinazolin-6-yl)prop-2-enamide?
The IUPAC name of N-(4-anilino-7-prop-2-ynylquinazolin-6-yl)prop-2-enamide (CID 142929605) is N-(4-anilino-7-prop-2-ynylquinazolin-6-yl)prop-2-enamide.
What is the SMILES notation for N-(4-anilino-7-prop-2-ynylquinazolin-6-yl)prop-2-enamide?
The canonical SMILES for N-(4-anilino-7-prop-2-ynylquinazolin-6-yl)prop-2-enamide is C#CCc1cc2ncnc(Nc3ccccc3)c2cc1NC(=O)C=C.
What is the InChIKey of N-(4-anilino-7-prop-2-ynylquinazolin-6-yl)prop-2-enamide?
The InChIKey is RQGISLAKYVVVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O/c1-3-8-14-11-18-16(12-17(14)24-19(25)4-2)20(22-13-21-18)23-15-9-6-5-7-10-15/h1,4-7,9-13H,2,8H2,(H,24,25)(H,21,22,23).
What are the key properties of N-(4-anilino-7-prop-2-ynylquinazolin-6-yl)prop-2-enamide?
N-(4-anilino-7-prop-2-ynylquinazolin-6-yl)prop-2-enamide has a molecular weight of 328.38 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-anilino-7-prop-2-ynylquinazolin-6-yl)prop-2-enamide is sourced from PubChem (CID 142929605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).