N-(3-ethynyl-4-methylphenyl)-6,7-bis(2-methoxyethoxy)-N-phosphanylquinazolin-4-amine

C23H26N3O4P — CID 123879489

IUPACN-(3-ethynyl-4-methylphenyl)-6,7-bis(2-methoxyethoxy)-N-phosphanylquinazolin-4-amine
SMILESC#Cc1cc(N(P)c2ncnc3cc(OCCOC)c(OCCOC)cc23)ccc1C
InChIInChI=1S/C23H26N3O4P/c1-5-17-12-18(7-6-16(17)2)26(31)23-19-13-21(29-10-8-27-3)22(30-11-9-28-4)14-20(19)24-15-25-23/h1,6-7,12-15H,8-11,31H2,2-4H3
InChIKeyGPEOETBJNNFXKG-UHFFFAOYSA-N
MW439.45 g/mol
LogP3.90
Rot. Bonds10

About N-(3-ethynyl-4-methylphenyl)-6,7-bis(2-methoxyethoxy)-N-phosphanylquinazolin-4-amine

N-(3-ethynyl-4-methylphenyl)-6,7-bis(2-methoxyethoxy)-N-phosphanylquinazolin-4-amine (PubChem CID 123879489) has the molecular formula C23H26N3O4P and a molecular weight of 439.45 g/mol. Its IUPAC name is N-(3-ethynyl-4-methylphenyl)-6,7-bis(2-methoxyethoxy)-N-phosphanylquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-ethynyl-4-methylphenyl)-6,7-bis(2-methoxyethoxy)-N-phosphanylquinazolin-4-amine
PubChem CID123879489
Molecular FormulaC23H26N3O4P
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC NameN-(3-ethynyl-4-methylphenyl)-6,7-bis(2-methoxyethoxy)-N-phosphanylquinazolin-4-amine
SMILESC#Cc1cc(N(P)c2ncnc3cc(OCCOC)c(OCCOC)cc23)ccc1C
InChIInChI=1S/C23H26N3O4P/c1-5-17-12-18(7-6-16(17)2)26(31)23-19-13-21(29-10-8-27-3)22(30-11-9-28-4)14-20(19)24-15-25-23/h1,6-7,12-15H,8-11,31H2,2-4H3
InChIKeyGPEOETBJNNFXKG-UHFFFAOYSA-N
XLogP3.90
TPSA65.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-ethynyl-4-methylphenyl)-6,7-bis(2-methoxyethoxy)-N-phosphanylquinazolin-4-amine?
The IUPAC name of N-(3-ethynyl-4-methylphenyl)-6,7-bis(2-methoxyethoxy)-N-phosphanylquinazolin-4-amine (CID 123879489) is N-(3-ethynyl-4-methylphenyl)-6,7-bis(2-methoxyethoxy)-N-phosphanylquinazolin-4-amine.
What is the SMILES notation for N-(3-ethynyl-4-methylphenyl)-6,7-bis(2-methoxyethoxy)-N-phosphanylquinazolin-4-amine?
The canonical SMILES for N-(3-ethynyl-4-methylphenyl)-6,7-bis(2-methoxyethoxy)-N-phosphanylquinazolin-4-amine is C#Cc1cc(N(P)c2ncnc3cc(OCCOC)c(OCCOC)cc23)ccc1C.
What is the InChIKey of N-(3-ethynyl-4-methylphenyl)-6,7-bis(2-methoxyethoxy)-N-phosphanylquinazolin-4-amine?
The InChIKey is GPEOETBJNNFXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N3O4P/c1-5-17-12-18(7-6-16(17)2)26(31)23-19-13-21(29-10-8-27-3)22(30-11-9-28-4)14-20(19)24-15-25-23/h1,6-7,12-15H,8-11,31H2,2-4H3.
What are the key properties of N-(3-ethynyl-4-methylphenyl)-6,7-bis(2-methoxyethoxy)-N-phosphanylquinazolin-4-amine?
N-(3-ethynyl-4-methylphenyl)-6,7-bis(2-methoxyethoxy)-N-phosphanylquinazolin-4-amine has a molecular weight of 439.45 g/mol, XLogP of 3.90, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynyl-4-methylphenyl)-6,7-bis(2-methoxyethoxy)-N-phosphanylquinazolin-4-amine is sourced from PubChem (CID 123879489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).