N-[2-(3-ethynylphenyl)-2-methoxyethyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine

C25H29N3O5 — CID 87444104

IUPACN-[2-(3-ethynylphenyl)-2-methoxyethyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
SMILESC#Cc1cccc(C(CNc2ncnc3cc(OCCOC)c(OCCOC)cc23)OC)c1
InChIInChI=1S/C25H29N3O5/c1-5-18-7-6-8-19(13-18)24(31-4)16-26-25-20-14-22(32-11-9-29-2)23(33-12-10-30-3)15-21(20)27-17-28-25/h1,6-8,13-15,17,24H,9-12,16H2,2-4H3,(H,26,27,28)
InChIKeyUNMVKOXTQOVRHY-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.46
Rot. Bonds13

About N-[2-(3-ethynylphenyl)-2-methoxyethyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine

N-[2-(3-ethynylphenyl)-2-methoxyethyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine (PubChem CID 87444104) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is N-[2-(3-ethynylphenyl)-2-methoxyethyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-[2-(3-ethynylphenyl)-2-methoxyethyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
PubChem CID87444104
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC NameN-[2-(3-ethynylphenyl)-2-methoxyethyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
SMILESC#Cc1cccc(C(CNc2ncnc3cc(OCCOC)c(OCCOC)cc23)OC)c1
InChIInChI=1S/C25H29N3O5/c1-5-18-7-6-8-19(13-18)24(31-4)16-26-25-20-14-22(32-11-9-29-2)23(33-12-10-30-3)15-21(20)27-17-28-25/h1,6-8,13-15,17,24H,9-12,16H2,2-4H3,(H,26,27,28)
InChIKeyUNMVKOXTQOVRHY-UHFFFAOYSA-N
XLogP3.46
TPSA83.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(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
ethane;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(3-methylbutoxy)quinazolin-4-amine
CID 154677880
2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl formate
CID 175022699
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]quinazolin-4-amine
CID 25235723
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
2-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethylsulfanyl]acetic acid
CID 18925075
N-(3-ethynylphenyl)-7-(2-imidazol-1-ylethoxy)-6-(2-methoxyethoxy)quinazolin-4-amine
CID 18925101

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethynylphenyl)-2-methoxyethyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine?
The IUPAC name of N-[2-(3-ethynylphenyl)-2-methoxyethyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine (CID 87444104) is N-[2-(3-ethynylphenyl)-2-methoxyethyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine.
What is the SMILES notation for N-[2-(3-ethynylphenyl)-2-methoxyethyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine?
The canonical SMILES for N-[2-(3-ethynylphenyl)-2-methoxyethyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine is C#Cc1cccc(C(CNc2ncnc3cc(OCCOC)c(OCCOC)cc23)OC)c1.
What is the InChIKey of N-[2-(3-ethynylphenyl)-2-methoxyethyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine?
The InChIKey is UNMVKOXTQOVRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-5-18-7-6-8-19(13-18)24(31-4)16-26-25-20-14-22(32-11-9-29-2)23(33-12-10-30-3)15-21(20)27-17-28-25/h1,6-8,13-15,17,24H,9-12,16H2,2-4H3,(H,26,27,28).
What are the key properties of N-[2-(3-ethynylphenyl)-2-methoxyethyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine?
N-[2-(3-ethynylphenyl)-2-methoxyethyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine has a molecular weight of 451.52 g/mol, XLogP of 3.46, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethynylphenyl)-2-methoxyethyl]-6,7-bis(2-methoxyethoxy)quinazolin-4-amine is sourced from PubChem (CID 87444104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).