4-N-[2-(4-but-3-enoxyphenyl)ethyl]quinazoline-4,6-diamine

C20H22N4O — CID 139981937

IUPAC4-N-[2-(4-but-3-enoxyphenyl)ethyl]quinazoline-4,6-diamine
SMILESC=CCCOc1ccc(CCNc2ncnc3ccc(N)cc23)cc1
InChIInChI=1S/C20H22N4O/c1-2-3-12-25-17-7-4-15(5-8-17)10-11-22-20-18-13-16(21)6-9-19(18)23-14-24-20/h2,4-9,13-14H,1,3,10-12,21H2,(H,22,23,24)
InChIKeyPLPDZIIAPQINKQ-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.82
Rot. Bonds8

About 4-N-[2-(4-but-3-enoxyphenyl)ethyl]quinazoline-4,6-diamine

4-N-[2-(4-but-3-enoxyphenyl)ethyl]quinazoline-4,6-diamine (PubChem CID 139981937) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-N-[2-(4-but-3-enoxyphenyl)ethyl]quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-(4-but-3-enoxyphenyl)ethyl]quinazoline-4,6-diamine
PubChem CID139981937
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name4-N-[2-(4-but-3-enoxyphenyl)ethyl]quinazoline-4,6-diamine
SMILESC=CCCOc1ccc(CCNc2ncnc3ccc(N)cc23)cc1
InChIInChI=1S/C20H22N4O/c1-2-3-12-25-17-7-4-15(5-8-17)10-11-22-20-18-13-16(21)6-9-19(18)23-14-24-20/h2,4-9,13-14H,1,3,10-12,21H2,(H,22,23,24)
InChIKeyPLPDZIIAPQINKQ-UHFFFAOYSA-N
XLogP3.82
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-[2-[4-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981790
4-N-[2-(4-pyridin-4-yloxyphenyl)ethyl]quinazoline-4,6-diamine
CID 139981848
4-N-[2-[3-(2-fluoroethoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981903
4-N-[2-(3-propoxyphenyl)ethyl]quinazoline-4,6-diamine
CID 139981922
4-N-[2-[3-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981974
4-N-[2-[3-(4-methoxyphenoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981946
4-N-[2-(3-chlorophenyl)ethyl]quinazoline-4,6-diamine
CID 509543
4-N-[2-(3-fluorophenyl)ethyl]quinazoline-4,6-diamine
CID 64590268
6-chloro-N-[2-(4-ethoxyphenyl)ethyl]quinazolin-4-amine
CID 23631998
4-N-[2-(3-cyclobutyloxyphenyl)ethyl]quinazoline-4,6-diamine
CID 139981896
4-N-[2-(5-chlorothiophen-2-yl)ethyl]quinazoline-4,6-diamine
CID 106036887
4-N-[2-(3-butan-2-yloxyphenyl)ethyl]quinazoline-4,6-diamine
CID 139981855

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(4-but-3-enoxyphenyl)ethyl]quinazoline-4,6-diamine?
The IUPAC name of 4-N-[2-(4-but-3-enoxyphenyl)ethyl]quinazoline-4,6-diamine (CID 139981937) is 4-N-[2-(4-but-3-enoxyphenyl)ethyl]quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-[2-(4-but-3-enoxyphenyl)ethyl]quinazoline-4,6-diamine?
The canonical SMILES for 4-N-[2-(4-but-3-enoxyphenyl)ethyl]quinazoline-4,6-diamine is C=CCCOc1ccc(CCNc2ncnc3ccc(N)cc23)cc1.
What is the InChIKey of 4-N-[2-(4-but-3-enoxyphenyl)ethyl]quinazoline-4,6-diamine?
The InChIKey is PLPDZIIAPQINKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-2-3-12-25-17-7-4-15(5-8-17)10-11-22-20-18-13-16(21)6-9-19(18)23-14-24-20/h2,4-9,13-14H,1,3,10-12,21H2,(H,22,23,24).
What are the key properties of 4-N-[2-(4-but-3-enoxyphenyl)ethyl]quinazoline-4,6-diamine?
4-N-[2-(4-but-3-enoxyphenyl)ethyl]quinazoline-4,6-diamine has a molecular weight of 334.42 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(4-but-3-enoxyphenyl)ethyl]quinazoline-4,6-diamine is sourced from PubChem (CID 139981937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).