N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-3-(2-methoxyethyl)quinazolin-4-imine

C25H29N3O5 — CID 88921341

IUPACN-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-3-(2-methoxyethyl)quinazolin-4-imine
SMILESC#Cc1cccc(/N=c2/c3cc(OCCOC)c(OCCOC)cc3ncn2CCOC)c1
InChIInChI=1S/C25H29N3O5/c1-5-19-7-6-8-20(15-19)27-25-21-16-23(32-13-11-30-3)24(33-14-12-31-4)17-22(21)26-18-28(25)9-10-29-2/h1,6-8,15-18H,9-14H2,2-4H3/b27-25-
InChIKeyYPNBARZXUDCGGJ-RFBIWTDZSA-N
MW451.52 g/mol
LogP2.95
Rot. Bonds12

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

N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-3-(2-methoxyethyl)quinazolin-4-imine (PubChem CID 88921341) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-3-(2-methoxyethyl)quinazolin-4-imine.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-3-(2-methoxyethyl)quinazolin-4-imine
PubChem CID88921341
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC NameN-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-3-(2-methoxyethyl)quinazolin-4-imine
SMILESC#Cc1cccc(/N=c2/c3cc(OCCOC)c(OCCOC)cc3ncn2CCOC)c1
InChIInChI=1S/C25H29N3O5/c1-5-19-7-6-8-20(15-19)27-25-21-16-23(32-13-11-30-3)24(33-14-12-31-4)17-22(21)26-18-28(25)9-10-29-2/h1,6-8,15-18H,9-14H2,2-4H3/b27-25-
InChIKeyYPNBARZXUDCGGJ-RFBIWTDZSA-N
XLogP2.95
TPSA76.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.95
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-3-(2-methoxyethyl)quinazolin-4-imine?
The IUPAC name of N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-3-(2-methoxyethyl)quinazolin-4-imine (CID 88921341) is N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-3-(2-methoxyethyl)quinazolin-4-imine.
What is the SMILES notation for N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-3-(2-methoxyethyl)quinazolin-4-imine?
The canonical SMILES for N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-3-(2-methoxyethyl)quinazolin-4-imine is C#Cc1cccc(/N=c2/c3cc(OCCOC)c(OCCOC)cc3ncn2CCOC)c1.
What is the InChIKey of N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-3-(2-methoxyethyl)quinazolin-4-imine?
The InChIKey is YPNBARZXUDCGGJ-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-5-19-7-6-8-20(15-19)27-25-21-16-23(32-13-11-30-3)24(33-14-12-31-4)17-22(21)26-18-28(25)9-10-29-2/h1,6-8,15-18H,9-14H2,2-4H3/b27-25-.
What are the key properties of N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-3-(2-methoxyethyl)quinazolin-4-imine?
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-3-(2-methoxyethyl)quinazolin-4-imine has a molecular weight of 451.52 g/mol, XLogP of 2.95, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-3-(2-methoxyethyl)quinazolin-4-imine is sourced from PubChem (CID 88921341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).