1-butyl-1-ethyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea

C23H25N5O — CID 46176084

IUPAC1-butyl-1-ethyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea
SMILESC#Cc1cccc(Nc2ncnc3ccc(NC(=O)N(CC)CCCC)cc23)c1
InChIInChI=1S/C23H25N5O/c1-4-7-13-28(6-3)23(29)27-19-11-12-21-20(15-19)22(25-16-24-21)26-18-10-8-9-17(5-2)14-18/h2,8-12,14-16H,4,6-7,13H2,1,3H3,(H,27,29)(H,24,25,26)
InChIKeyWVDLCJZNLHSAED-UHFFFAOYSA-N
MW387.49 g/mol
LogP5.01
Rot. Bonds7

About 1-butyl-1-ethyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea

1-butyl-1-ethyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea (PubChem CID 46176084) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is 1-butyl-1-ethyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea.

Molecular Properties

Compound Name1-butyl-1-ethyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea
PubChem CID46176084
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name1-butyl-1-ethyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea
SMILESC#Cc1cccc(Nc2ncnc3ccc(NC(=O)N(CC)CCCC)cc23)c1
InChIInChI=1S/C23H25N5O/c1-4-7-13-28(6-3)23(29)27-19-11-12-21-20(15-19)22(25-16-24-21)26-18-10-8-9-17(5-2)14-18/h2,8-12,14-16H,4,6-7,13H2,1,3H3,(H,27,29)(H,24,25,26)
InChIKeyWVDLCJZNLHSAED-UHFFFAOYSA-N
XLogP5.01
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.49
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methoxyethyl)urea
CID 44600757
N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2-carboxamide
CID 155806956
N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-methyl-2-(4-methylpiperazin-1-yl)propanamide
CID 59142799
N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(4-heptan-4-ylpiperazin-1-yl)acetamide
CID 44599638
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071
4-N-(2-aminophenyl)-1-N-[4-(3-ethynylanilino)quinazolin-6-yl]benzene-1,4-dicarboxamide
CID 58192003
2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid
CID 87085203
N-[4-[3-[[2-(dipropylamino)acetyl]amino]anilino]quinazolin-6-yl]propanamide
CID 141404276
2-N-(2-aminophenyl)-5-N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2,5-dicarboxamide
CID 58191988
N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)acetamide
CID 44599964
4-(3-ethynylanilino)quinazoline-6,7-diol
CID 135610917
N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 18925055

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-ethyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea?
The IUPAC name of 1-butyl-1-ethyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea (CID 46176084) is 1-butyl-1-ethyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea.
What is the SMILES notation for 1-butyl-1-ethyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea?
The canonical SMILES for 1-butyl-1-ethyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea is C#Cc1cccc(Nc2ncnc3ccc(NC(=O)N(CC)CCCC)cc23)c1.
What is the InChIKey of 1-butyl-1-ethyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea?
The InChIKey is WVDLCJZNLHSAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c1-4-7-13-28(6-3)23(29)27-19-11-12-21-20(15-19)22(25-16-24-21)26-18-10-8-9-17(5-2)14-18/h2,8-12,14-16H,4,6-7,13H2,1,3H3,(H,27,29)(H,24,25,26).
What are the key properties of 1-butyl-1-ethyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea?
1-butyl-1-ethyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea has a molecular weight of 387.49 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-ethyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea is sourced from PubChem (CID 46176084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).