4-N-[2-(4-prop-2-ynoxyphenyl)ethyl]quinazoline-4,6-diamine

C19H18N4O — CID 509559

IUPAC4-N-[2-(4-prop-2-ynoxyphenyl)ethyl]quinazoline-4,6-diamine
SMILESC#CCOc1ccc(CCNc2ncnc3ccc(N)cc23)cc1
InChIInChI=1S/C19H18N4O/c1-2-11-24-16-6-3-14(4-7-16)9-10-21-19-17-12-15(20)5-8-18(17)22-13-23-19/h1,3-8,12-13H,9-11,20H2,(H,21,22,23)
InChIKeyYSZMMQFUXBYUBG-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.88
Rot. Bonds6

About 4-N-[2-(4-prop-2-ynoxyphenyl)ethyl]quinazoline-4,6-diamine

4-N-[2-(4-prop-2-ynoxyphenyl)ethyl]quinazoline-4,6-diamine (PubChem CID 509559) has the molecular formula C19H18N4O and a molecular weight of 318.38 g/mol. Its IUPAC name is 4-N-[2-(4-prop-2-ynoxyphenyl)ethyl]quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-(4-prop-2-ynoxyphenyl)ethyl]quinazoline-4,6-diamine
PubChem CID509559
Molecular FormulaC19H18N4O
Molecular Weight318.38 g/mol
Exact Mass318.15
IUPAC Name4-N-[2-(4-prop-2-ynoxyphenyl)ethyl]quinazoline-4,6-diamine
SMILESC#CCOc1ccc(CCNc2ncnc3ccc(N)cc23)cc1
InChIInChI=1S/C19H18N4O/c1-2-11-24-16-6-3-14(4-7-16)9-10-21-19-17-12-15(20)5-8-18(17)22-13-23-19/h1,3-8,12-13H,9-11,20H2,(H,21,22,23)
InChIKeyYSZMMQFUXBYUBG-UHFFFAOYSA-N
XLogP2.88
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-N-[2-(4-prop-2-ynoxyphenyl)ethyl]quinazoline-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(4-prop-2-ynoxyphenyl)ethyl]quinazoline-4,6-diamine?
The IUPAC name of 4-N-[2-(4-prop-2-ynoxyphenyl)ethyl]quinazoline-4,6-diamine (CID 509559) is 4-N-[2-(4-prop-2-ynoxyphenyl)ethyl]quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-[2-(4-prop-2-ynoxyphenyl)ethyl]quinazoline-4,6-diamine?
The canonical SMILES for 4-N-[2-(4-prop-2-ynoxyphenyl)ethyl]quinazoline-4,6-diamine is C#CCOc1ccc(CCNc2ncnc3ccc(N)cc23)cc1.
What is the InChIKey of 4-N-[2-(4-prop-2-ynoxyphenyl)ethyl]quinazoline-4,6-diamine?
The InChIKey is YSZMMQFUXBYUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O/c1-2-11-24-16-6-3-14(4-7-16)9-10-21-19-17-12-15(20)5-8-18(17)22-13-23-19/h1,3-8,12-13H,9-11,20H2,(H,21,22,23).
What are the key properties of 4-N-[2-(4-prop-2-ynoxyphenyl)ethyl]quinazoline-4,6-diamine?
4-N-[2-(4-prop-2-ynoxyphenyl)ethyl]quinazoline-4,6-diamine has a molecular weight of 318.38 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(4-prop-2-ynoxyphenyl)ethyl]quinazoline-4,6-diamine is sourced from PubChem (CID 509559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).