[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]-phenyldiazene

C26H25N5O3 — CID 177376237

IUPAC[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]-phenyldiazene
SMILESCOc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N/c1ccccc1
InChIInChI=1S/C26H25N5O3/c1-17-22-12-18(14-24(25(22)29-16-28-17)34-21-8-10-33-11-9-21)19-13-23(26(32-2)27-15-19)31-30-20-6-4-3-5-7-20/h3-7,12-16,21H,8-11H2,1-2H3/b31-30+
InChIKeyDERJLIPLOPRLEM-NVQSTNCTSA-N
MW455.52 g/mol
LogP5.98
Rot. Bonds6

About [2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]-phenyldiazene

[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]-phenyldiazene (PubChem CID 177376237) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is [2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]-phenyldiazene.

Molecular Properties

Compound Name[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]-phenyldiazene
PubChem CID177376237
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]-phenyldiazene
SMILESCOc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N/c1ccccc1
InChIInChI=1S/C26H25N5O3/c1-17-22-12-18(14-24(25(22)29-16-28-17)34-21-8-10-33-11-9-21)19-13-23(26(32-2)27-15-19)31-30-20-6-4-3-5-7-20/h3-7,12-16,21H,8-11H2,1-2H3/b31-30+
InChIKeyDERJLIPLOPRLEM-NVQSTNCTSA-N
XLogP5.98
TPSA91.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]-phenyldiazene?
The IUPAC name of [2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]-phenyldiazene (CID 177376237) is [2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]-phenyldiazene.
What is the SMILES notation for [2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]-phenyldiazene?
The canonical SMILES for [2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]-phenyldiazene is COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N/c1ccccc1.
What is the InChIKey of [2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]-phenyldiazene?
The InChIKey is DERJLIPLOPRLEM-NVQSTNCTSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-17-22-12-18(14-24(25(22)29-16-28-17)34-21-8-10-33-11-9-21)19-13-23(26(32-2)27-15-19)31-30-20-6-4-3-5-7-20/h3-7,12-16,21H,8-11H2,1-2H3/b31-30+.
What are the key properties of [2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]-phenyldiazene?
[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]-phenyldiazene has a molecular weight of 455.52 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]-phenyldiazene is sourced from PubChem (CID 177376237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).