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

C44H46N6O8 — CID 87555137

IUPACN-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIInChI=1S/2C22H23N3O4/c2*1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h2*1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
InChIKeyOUMBWGOOVKEVKS-UHFFFAOYSA-N
MW786.89 g/mol
LogP6.81
Rot. Bonds20

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

N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine (PubChem CID 87555137) has the molecular formula C44H46N6O8 and a molecular weight of 786.89 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
PubChem CID87555137
Molecular FormulaC44H46N6O8
Molecular Weight786.89 g/mol
Exact Mass786.34
IUPAC NameN-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIInChI=1S/2C22H23N3O4/c2*1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h2*1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
InChIKeyOUMBWGOOVKEVKS-UHFFFAOYSA-N
XLogP6.81
TPSA149.46 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.89
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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)quinazolin-4-amine?
The IUPAC name of N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine (CID 87555137) is N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine.
What is the SMILES notation for N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine?
The canonical SMILES for N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine is C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.
What is the InChIKey of N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine?
The InChIKey is OUMBWGOOVKEVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H23N3O4/c2*1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h2*1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25).
What are the key properties of N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine?
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine has a molecular weight of 786.89 g/mol, XLogP of 6.81, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine is sourced from PubChem (CID 87555137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).