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

C25H24N6O2 — CID 46176337

IUPAC1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-morpholin-4-ylethyl)imidazol-2-one
SMILESC#Cc1cccc(Nc2ncnc3ccc(-n4ccn(CCN5CCOCC5)c4=O)cc23)c1
InChIInChI=1S/C25H24N6O2/c1-2-19-4-3-5-20(16-19)28-24-22-17-21(6-7-23(22)26-18-27-24)31-11-10-30(25(31)32)9-8-29-12-14-33-15-13-29/h1,3-7,10-11,16-18H,8-9,12-15H2,(H,26,27,28)
InChIKeyMASIGDYXSQAHPJ-UHFFFAOYSA-N
MW440.51 g/mol
LogP2.64
Rot. Bonds6

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

1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-morpholin-4-ylethyl)imidazol-2-one (PubChem CID 46176337) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-morpholin-4-ylethyl)imidazol-2-one.

Molecular Properties

Compound Name1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-morpholin-4-ylethyl)imidazol-2-one
PubChem CID46176337
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-morpholin-4-ylethyl)imidazol-2-one
SMILESC#Cc1cccc(Nc2ncnc3ccc(-n4ccn(CCN5CCOCC5)c4=O)cc23)c1
InChIInChI=1S/C25H24N6O2/c1-2-19-4-3-5-20(16-19)28-24-22-17-21(6-7-23(22)26-18-27-24)31-11-10-30(25(31)32)9-8-29-12-14-33-15-13-29/h1,3-7,10-11,16-18H,8-9,12-15H2,(H,26,27,28)
InChIKeyMASIGDYXSQAHPJ-UHFFFAOYSA-N
XLogP2.64
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-morpholin-4-ylethyl)imidazol-2-one?
The IUPAC name of 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-morpholin-4-ylethyl)imidazol-2-one (CID 46176337) is 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-morpholin-4-ylethyl)imidazol-2-one.
What is the SMILES notation for 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-morpholin-4-ylethyl)imidazol-2-one?
The canonical SMILES for 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-morpholin-4-ylethyl)imidazol-2-one is C#Cc1cccc(Nc2ncnc3ccc(-n4ccn(CCN5CCOCC5)c4=O)cc23)c1.
What is the InChIKey of 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-morpholin-4-ylethyl)imidazol-2-one?
The InChIKey is MASIGDYXSQAHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2/c1-2-19-4-3-5-20(16-19)28-24-22-17-21(6-7-23(22)26-18-27-24)31-11-10-30(25(31)32)9-8-29-12-14-33-15-13-29/h1,3-7,10-11,16-18H,8-9,12-15H2,(H,26,27,28).
What are the key properties of 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-morpholin-4-ylethyl)imidazol-2-one?
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-morpholin-4-ylethyl)imidazol-2-one has a molecular weight of 440.51 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-morpholin-4-ylethyl)imidazol-2-one is sourced from PubChem (CID 46176337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).