6-(2-chloroethoxy)-N-(3-ethynylphenyl)-7-propoxyquinazolin-4-amine

C21H20ClN3O2 — CID 154677809

IUPAC6-(2-chloroethoxy)-N-(3-ethynylphenyl)-7-propoxyquinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCC)c(OCCCl)cc23)c1
InChIInChI=1S/C21H20ClN3O2/c1-3-9-26-20-13-18-17(12-19(20)27-10-8-22)21(24-14-23-18)25-16-7-5-6-15(4-2)11-16/h2,5-7,11-14H,3,8-10H2,1H3,(H,23,24,25)
InChIKeyWQGVABKLTSNMIF-UHFFFAOYSA-N
MW381.86 g/mol
LogP4.76
Rot. Bonds8

About 6-(2-chloroethoxy)-N-(3-ethynylphenyl)-7-propoxyquinazolin-4-amine

6-(2-chloroethoxy)-N-(3-ethynylphenyl)-7-propoxyquinazolin-4-amine (PubChem CID 154677809) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is 6-(2-chloroethoxy)-N-(3-ethynylphenyl)-7-propoxyquinazolin-4-amine.

Molecular Properties

Compound Name6-(2-chloroethoxy)-N-(3-ethynylphenyl)-7-propoxyquinazolin-4-amine
PubChem CID154677809
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name6-(2-chloroethoxy)-N-(3-ethynylphenyl)-7-propoxyquinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCC)c(OCCCl)cc23)c1
InChIInChI=1S/C21H20ClN3O2/c1-3-9-26-20-13-18-17(12-19(20)27-10-8-22)21(24-14-23-18)25-16-7-5-6-15(4-2)11-16/h2,5-7,11-14H,3,8-10H2,1H3,(H,23,24,25)
InChIKeyWQGVABKLTSNMIF-UHFFFAOYSA-N
XLogP4.76
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
O-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]hydroxylamine
CID 155055619
O-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl]hydroxylamine
CID 154688486
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
6,7-bis[2-(difluoromethoxy)ethoxy]-N-(3-ethynylphenyl)quinazolin-4-amine
CID 122446160
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]quinazolin-4-amine
CID 25235723
2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl formate
CID 175022699
ethane;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(3-methylbutoxy)quinazolin-4-amine
CID 154677880
6,7-dibutoxy-N-(3-ethynylphenyl)quinazolin-4-amine;6,7-dibutoxy-3H-quinazolin-4-one;hydrochloride
CID 162217910
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

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroethoxy)-N-(3-ethynylphenyl)-7-propoxyquinazolin-4-amine?
The IUPAC name of 6-(2-chloroethoxy)-N-(3-ethynylphenyl)-7-propoxyquinazolin-4-amine (CID 154677809) is 6-(2-chloroethoxy)-N-(3-ethynylphenyl)-7-propoxyquinazolin-4-amine.
What is the SMILES notation for 6-(2-chloroethoxy)-N-(3-ethynylphenyl)-7-propoxyquinazolin-4-amine?
The canonical SMILES for 6-(2-chloroethoxy)-N-(3-ethynylphenyl)-7-propoxyquinazolin-4-amine is C#Cc1cccc(Nc2ncnc3cc(OCCC)c(OCCCl)cc23)c1.
What is the InChIKey of 6-(2-chloroethoxy)-N-(3-ethynylphenyl)-7-propoxyquinazolin-4-amine?
The InChIKey is WQGVABKLTSNMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-3-9-26-20-13-18-17(12-19(20)27-10-8-22)21(24-14-23-18)25-16-7-5-6-15(4-2)11-16/h2,5-7,11-14H,3,8-10H2,1H3,(H,23,24,25).
What are the key properties of 6-(2-chloroethoxy)-N-(3-ethynylphenyl)-7-propoxyquinazolin-4-amine?
6-(2-chloroethoxy)-N-(3-ethynylphenyl)-7-propoxyquinazolin-4-amine has a molecular weight of 381.86 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroethoxy)-N-(3-ethynylphenyl)-7-propoxyquinazolin-4-amine is sourced from PubChem (CID 154677809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).