N-(2-chloro-5-ethoxyphenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

C24H29ClN4O4 — CID 5330174

IUPACN-(2-chloro-5-ethoxyphenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
SMILESCCOc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)c1
InChIInChI=1S/C24H29ClN4O4/c1-3-32-17-5-6-19(25)21(13-17)28-24-18-14-22(30-2)23(15-20(18)26-16-27-24)33-10-4-7-29-8-11-31-12-9-29/h5-6,13-16H,3-4,7-12H2,1-2H3,(H,26,27,28)
InChIKeyQYQYCBJEXVNUAO-UHFFFAOYSA-N
MW472.97 g/mol
LogP4.54
Rot. Bonds10

About N-(2-chloro-5-ethoxyphenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

N-(2-chloro-5-ethoxyphenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine (PubChem CID 5330174) has the molecular formula C24H29ClN4O4 and a molecular weight of 472.97 g/mol. Its IUPAC name is N-(2-chloro-5-ethoxyphenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(2-chloro-5-ethoxyphenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
PubChem CID5330174
Molecular FormulaC24H29ClN4O4
Molecular Weight472.97 g/mol
Exact Mass472.19
IUPAC NameN-(2-chloro-5-ethoxyphenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
SMILESCCOc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)c1
InChIInChI=1S/C24H29ClN4O4/c1-3-32-17-5-6-19(25)21(13-17)28-24-18-14-22(30-2)23(15-20(18)26-16-27-24)33-10-4-7-29-8-11-31-12-9-29/h5-6,13-16H,3-4,7-12H2,1-2H3,(H,26,27,28)
InChIKeyQYQYCBJEXVNUAO-UHFFFAOYSA-N
XLogP4.54
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-ethoxyphenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
The IUPAC name of N-(2-chloro-5-ethoxyphenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine (CID 5330174) is N-(2-chloro-5-ethoxyphenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine.
What is the SMILES notation for N-(2-chloro-5-ethoxyphenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
The canonical SMILES for N-(2-chloro-5-ethoxyphenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine is CCOc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)c1.
What is the InChIKey of N-(2-chloro-5-ethoxyphenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
The InChIKey is QYQYCBJEXVNUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O4/c1-3-32-17-5-6-19(25)21(13-17)28-24-18-14-22(30-2)23(15-20(18)26-16-27-24)33-10-4-7-29-8-11-31-12-9-29/h5-6,13-16H,3-4,7-12H2,1-2H3,(H,26,27,28).
What are the key properties of N-(2-chloro-5-ethoxyphenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
N-(2-chloro-5-ethoxyphenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine has a molecular weight of 472.97 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-ethoxyphenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 5330174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).