4-N-[2-(4-pyridin-4-yloxyphenyl)ethyl]quinazoline-4,6-diamine

C21H19N5O — CID 139981848

IUPAC4-N-[2-(4-pyridin-4-yloxyphenyl)ethyl]quinazoline-4,6-diamine
SMILESNc1ccc2ncnc(NCCc3ccc(Oc4ccncc4)cc3)c2c1
InChIInChI=1S/C21H19N5O/c22-16-3-6-20-19(13-16)21(26-14-25-20)24-12-7-15-1-4-17(5-2-15)27-18-8-10-23-11-9-18/h1-6,8-11,13-14H,7,12,22H2,(H,24,25,26)
InChIKeyDJZROPDBDUMDMQ-UHFFFAOYSA-N
MW357.42 g/mol
LogP4.05
Rot. Bonds6

About 4-N-[2-(4-pyridin-4-yloxyphenyl)ethyl]quinazoline-4,6-diamine

4-N-[2-(4-pyridin-4-yloxyphenyl)ethyl]quinazoline-4,6-diamine (PubChem CID 139981848) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 4-N-[2-(4-pyridin-4-yloxyphenyl)ethyl]quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-(4-pyridin-4-yloxyphenyl)ethyl]quinazoline-4,6-diamine
PubChem CID139981848
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name4-N-[2-(4-pyridin-4-yloxyphenyl)ethyl]quinazoline-4,6-diamine
SMILESNc1ccc2ncnc(NCCc3ccc(Oc4ccncc4)cc3)c2c1
InChIInChI=1S/C21H19N5O/c22-16-3-6-20-19(13-16)21(26-14-25-20)24-12-7-15-1-4-17(5-2-15)27-18-8-10-23-11-9-18/h1-6,8-11,13-14H,7,12,22H2,(H,24,25,26)
InChIKeyDJZROPDBDUMDMQ-UHFFFAOYSA-N
XLogP4.05
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-[2-[3-(4-methoxyphenoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981946
4-N-[2-[4-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981790
4-N-[2-(4-but-3-enoxyphenyl)ethyl]quinazoline-4,6-diamine
CID 139981937
6-fluoro-N-[2-(4-pyridin-4-ylphenyl)ethyl]quinazolin-4-amine
CID 171350371
4-N-[2-(2-pyridin-4-ylphenyl)ethyl]quinazoline-4,6-diamine
CID 139981788
4-N-[2-[3-(2-fluoroethoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981903
4-N-[2-[3-(pyrazin-2-ylmethoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981850
4-N-[2-(3-chlorophenyl)ethyl]quinazoline-4,6-diamine
CID 509543
4-N-[2-(3-fluorophenyl)ethyl]quinazoline-4,6-diamine
CID 64590268
4-N-[2-(3-propoxyphenyl)ethyl]quinazoline-4,6-diamine
CID 139981922
4-N-[2-(2-methylpyrazol-3-yl)ethyl]quinazoline-4,6-diamine
CID 103004388
6-nitro-N-[2-(4-phenoxyphenyl)ethyl]quinazolin-4-amine
CID 175100057

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(4-pyridin-4-yloxyphenyl)ethyl]quinazoline-4,6-diamine?
The IUPAC name of 4-N-[2-(4-pyridin-4-yloxyphenyl)ethyl]quinazoline-4,6-diamine (CID 139981848) is 4-N-[2-(4-pyridin-4-yloxyphenyl)ethyl]quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-[2-(4-pyridin-4-yloxyphenyl)ethyl]quinazoline-4,6-diamine?
The canonical SMILES for 4-N-[2-(4-pyridin-4-yloxyphenyl)ethyl]quinazoline-4,6-diamine is Nc1ccc2ncnc(NCCc3ccc(Oc4ccncc4)cc3)c2c1.
What is the InChIKey of 4-N-[2-(4-pyridin-4-yloxyphenyl)ethyl]quinazoline-4,6-diamine?
The InChIKey is DJZROPDBDUMDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c22-16-3-6-20-19(13-16)21(26-14-25-20)24-12-7-15-1-4-17(5-2-15)27-18-8-10-23-11-9-18/h1-6,8-11,13-14H,7,12,22H2,(H,24,25,26).
What are the key properties of 4-N-[2-(4-pyridin-4-yloxyphenyl)ethyl]quinazoline-4,6-diamine?
4-N-[2-(4-pyridin-4-yloxyphenyl)ethyl]quinazoline-4,6-diamine has a molecular weight of 357.42 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(4-pyridin-4-yloxyphenyl)ethyl]quinazoline-4,6-diamine is sourced from PubChem (CID 139981848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).