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

C22H21N5O — CID 509556

IUPAC4-N-[2-[4-(pyridin-2-ylmethoxy)phenyl]ethyl]quinazoline-4,6-diamine
SMILESNc1ccc2ncnc(NCCc3ccc(OCc4ccccn4)cc3)c2c1
InChIInChI=1S/C22H21N5O/c23-17-6-9-21-20(13-17)22(27-15-26-21)25-12-10-16-4-7-19(8-5-16)28-14-18-3-1-2-11-24-18/h1-9,11,13,15H,10,12,14,23H2,(H,25,26,27)
InChIKeyDTUFTDPBRNAGSL-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.84
Rot. Bonds7

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

4-N-[2-[4-(pyridin-2-ylmethoxy)phenyl]ethyl]quinazoline-4,6-diamine (PubChem CID 509556) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-N-[2-[4-(pyridin-2-ylmethoxy)phenyl]ethyl]quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-[4-(pyridin-2-ylmethoxy)phenyl]ethyl]quinazoline-4,6-diamine
PubChem CID509556
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name4-N-[2-[4-(pyridin-2-ylmethoxy)phenyl]ethyl]quinazoline-4,6-diamine
SMILESNc1ccc2ncnc(NCCc3ccc(OCc4ccccn4)cc3)c2c1
InChIInChI=1S/C22H21N5O/c23-17-6-9-21-20(13-17)22(27-15-26-21)25-12-10-16-4-7-19(8-5-16)28-14-18-3-1-2-11-24-18/h1-9,11,13,15H,10,12,14,23H2,(H,25,26,27)
InChIKeyDTUFTDPBRNAGSL-UHFFFAOYSA-N
XLogP3.84
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[4-(pyridin-2-ylmethoxy)phenyl]ethyl]quinazoline-4,6-diamine?
The IUPAC name of 4-N-[2-[4-(pyridin-2-ylmethoxy)phenyl]ethyl]quinazoline-4,6-diamine (CID 509556) is 4-N-[2-[4-(pyridin-2-ylmethoxy)phenyl]ethyl]quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-[2-[4-(pyridin-2-ylmethoxy)phenyl]ethyl]quinazoline-4,6-diamine?
The canonical SMILES for 4-N-[2-[4-(pyridin-2-ylmethoxy)phenyl]ethyl]quinazoline-4,6-diamine is Nc1ccc2ncnc(NCCc3ccc(OCc4ccccn4)cc3)c2c1.
What is the InChIKey of 4-N-[2-[4-(pyridin-2-ylmethoxy)phenyl]ethyl]quinazoline-4,6-diamine?
The InChIKey is DTUFTDPBRNAGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c23-17-6-9-21-20(13-17)22(27-15-26-21)25-12-10-16-4-7-19(8-5-16)28-14-18-3-1-2-11-24-18/h1-9,11,13,15H,10,12,14,23H2,(H,25,26,27).
What are the key properties of 4-N-[2-[4-(pyridin-2-ylmethoxy)phenyl]ethyl]quinazoline-4,6-diamine?
4-N-[2-[4-(pyridin-2-ylmethoxy)phenyl]ethyl]quinazoline-4,6-diamine has a molecular weight of 371.44 g/mol, XLogP of 3.84, 7 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-2-ylmethoxy)phenyl]ethyl]quinazoline-4,6-diamine is sourced from PubChem (CID 509556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).