1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)imidazol-2-one

C24H21N5O2 — CID 46176511

IUPAC1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)imidazol-2-one
SMILESC#Cc1cccc(Nc2ncnc3ccc(-n4ccn(C5CCOCC5)c4=O)cc23)c1
InChIInChI=1S/C24H21N5O2/c1-2-17-4-3-5-18(14-17)27-23-21-15-20(6-7-22(21)25-16-26-23)29-11-10-28(24(29)30)19-8-12-31-13-9-19/h1,3-7,10-11,14-16,19H,8-9,12-13H2,(H,25,26,27)
InChIKeyWCTIOYJKTFVMQB-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.66
Rot. Bonds4

About 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)imidazol-2-one

1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)imidazol-2-one (PubChem CID 46176511) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)imidazol-2-one.

Molecular Properties

Compound Name1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)imidazol-2-one
PubChem CID46176511
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)imidazol-2-one
SMILESC#Cc1cccc(Nc2ncnc3ccc(-n4ccn(C5CCOCC5)c4=O)cc23)c1
InChIInChI=1S/C24H21N5O2/c1-2-17-4-3-5-18(14-17)27-23-21-15-20(6-7-22(21)25-16-26-23)29-11-10-28(24(29)30)19-8-12-31-13-9-19/h1,3-7,10-11,14-16,19H,8-9,12-13H2,(H,25,26,27)
InChIKeyWCTIOYJKTFVMQB-UHFFFAOYSA-N
XLogP3.66
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-[4-(3-ethynylanilino)quinazolin-6-yl]-2-oxoimidazol-1-yl]ethyl]-N-methylmethanesulfonamide
CID 44600445
1-[2-[ethyl-[2-methyl-3-(methylamino)propyl]amino]ethyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]imidazol-2-one
CID 89105633
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one
CID 158274182
3-[4-(3-ethynylanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxypropan-1-ol
CID 163593949
6,6,7,7-tetradeuterio-N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
CID 73053620
N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 18925055
N-(3-ethynylphenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine;hydrochloride
CID 18925061
4-(3-ethynylanilino)quinazoline-6,7-diol
CID 135610917
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071
N-(3-ethynylphenyl)-1-methylimidazo[4,5-g]quinazolin-8-amine
CID 15549232
N-[4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide
CID 66555108
N-(3-ethynylphenyl)-6-methylpyrido[3,4-d]pyrimidin-4-amine
CID 22460851

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)imidazol-2-one?
The IUPAC name of 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)imidazol-2-one (CID 46176511) is 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)imidazol-2-one.
What is the SMILES notation for 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)imidazol-2-one?
The canonical SMILES for 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)imidazol-2-one is C#Cc1cccc(Nc2ncnc3ccc(-n4ccn(C5CCOCC5)c4=O)cc23)c1.
What is the InChIKey of 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)imidazol-2-one?
The InChIKey is WCTIOYJKTFVMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c1-2-17-4-3-5-18(14-17)27-23-21-15-20(6-7-22(21)25-16-26-23)29-11-10-28(24(29)30)19-8-12-31-13-9-19/h1,3-7,10-11,14-16,19H,8-9,12-13H2,(H,25,26,27).
What are the key properties of 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)imidazol-2-one?
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)imidazol-2-one has a molecular weight of 411.47 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)imidazol-2-one is sourced from PubChem (CID 46176511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).