1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methoxyethyl)urea

C20H19N5O2 — CID 44600757

IUPAC1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methoxyethyl)urea
SMILESC#Cc1cccc(Nc2ncnc3ccc(NC(=O)NCCOC)cc23)c1
InChIInChI=1S/C20H19N5O2/c1-3-14-5-4-6-15(11-14)24-19-17-12-16(7-8-18(17)22-13-23-19)25-20(26)21-9-10-27-2/h1,4-8,11-13H,9-10H2,2H3,(H2,21,25,26)(H,22,23,24)
InChIKeyXZGAMIMKNPSMGY-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.12
Rot. Bonds6

About 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methoxyethyl)urea

1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methoxyethyl)urea (PubChem CID 44600757) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methoxyethyl)urea
PubChem CID44600757
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methoxyethyl)urea
SMILESC#Cc1cccc(Nc2ncnc3ccc(NC(=O)NCCOC)cc23)c1
InChIInChI=1S/C20H19N5O2/c1-3-14-5-4-6-15(11-14)24-19-17-12-16(7-8-18(17)22-13-23-19)25-20(26)21-9-10-27-2/h1,4-8,11-13H,9-10H2,2H3,(H2,21,25,26)(H,22,23,24)
InChIKeyXZGAMIMKNPSMGY-UHFFFAOYSA-N
XLogP3.12
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2-carboxamide
CID 155806956
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071
1-butyl-1-ethyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea
CID 46176084
2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 157286240
2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 87387764
4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-ol;4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-ol;4-(3-ethynylanilino)quinazoline-6,7-diol
CID 159447068
N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 18925055
4-N-(2-aminophenyl)-1-N-[4-(3-ethynylanilino)quinazolin-6-yl]benzene-1,4-dicarboxamide
CID 58192003
2-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethylsulfanyl]acetic acid
CID 18925075
O-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl]hydroxylamine
CID 154688486

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methoxyethyl)urea (CID 44600757) is 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methoxyethyl)urea is C#Cc1cccc(Nc2ncnc3ccc(NC(=O)NCCOC)cc23)c1.
What is the InChIKey of 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methoxyethyl)urea?
The InChIKey is XZGAMIMKNPSMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-3-14-5-4-6-15(11-14)24-19-17-12-16(7-8-18(17)22-13-23-19)25-20(26)21-9-10-27-2/h1,4-8,11-13H,9-10H2,2H3,(H2,21,25,26)(H,22,23,24).
What are the key properties of 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methoxyethyl)urea?
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methoxyethyl)urea has a molecular weight of 361.41 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 44600757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).