4-[6-(prop-2-enoylamino)quinazolin-4-yl]oxy-N-pyridin-2-ylbenzamide

C23H17N5O3 — CID 121273603

IUPAC4-[6-(prop-2-enoylamino)quinazolin-4-yl]oxy-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)Nc1ccc2ncnc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2c1
InChIInChI=1S/C23H17N5O3/c1-2-21(29)27-16-8-11-19-18(13-16)23(26-14-25-19)31-17-9-6-15(7-10-17)22(30)28-20-5-3-4-12-24-20/h2-14H,1H2,(H,27,29)(H,24,28,30)
InChIKeyIYEQBMSYFRCOTI-UHFFFAOYSA-N
MW411.42 g/mol
LogP4.19
Rot. Bonds6

About 4-[6-(prop-2-enoylamino)quinazolin-4-yl]oxy-N-pyridin-2-ylbenzamide

4-[6-(prop-2-enoylamino)quinazolin-4-yl]oxy-N-pyridin-2-ylbenzamide (PubChem CID 121273603) has the molecular formula C23H17N5O3 and a molecular weight of 411.42 g/mol. Its IUPAC name is 4-[6-(prop-2-enoylamino)quinazolin-4-yl]oxy-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[6-(prop-2-enoylamino)quinazolin-4-yl]oxy-N-pyridin-2-ylbenzamide
PubChem CID121273603
Molecular FormulaC23H17N5O3
Molecular Weight411.42 g/mol
Exact Mass411.13
IUPAC Name4-[6-(prop-2-enoylamino)quinazolin-4-yl]oxy-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)Nc1ccc2ncnc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2c1
InChIInChI=1S/C23H17N5O3/c1-2-21(29)27-16-8-11-19-18(13-16)23(26-14-25-19)31-17-9-6-15(7-10-17)22(30)28-20-5-3-4-12-24-20/h2-14H,1H2,(H,27,29)(H,24,28,30)
InChIKeyIYEQBMSYFRCOTI-UHFFFAOYSA-N
XLogP4.19
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(prop-2-enoylamino)quinazolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[6-(prop-2-enoylamino)quinazolin-4-yl]oxy-N-pyridin-2-ylbenzamide (CID 121273603) is 4-[6-(prop-2-enoylamino)quinazolin-4-yl]oxy-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[6-(prop-2-enoylamino)quinazolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[6-(prop-2-enoylamino)quinazolin-4-yl]oxy-N-pyridin-2-ylbenzamide is C=CC(=O)Nc1ccc2ncnc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2c1.
What is the InChIKey of 4-[6-(prop-2-enoylamino)quinazolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
The InChIKey is IYEQBMSYFRCOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O3/c1-2-21(29)27-16-8-11-19-18(13-16)23(26-14-25-19)31-17-9-6-15(7-10-17)22(30)28-20-5-3-4-12-24-20/h2-14H,1H2,(H,27,29)(H,24,28,30).
What are the key properties of 4-[6-(prop-2-enoylamino)quinazolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
4-[6-(prop-2-enoylamino)quinazolin-4-yl]oxy-N-pyridin-2-ylbenzamide has a molecular weight of 411.42 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(prop-2-enoylamino)quinazolin-4-yl]oxy-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 121273603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).