N-[1-iodo-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide

C23H20IN5O — CID 69172020

IUPACN-[1-iodo-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
SMILESCC(=O)NC(C)(I)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIInChI=1S/C23H20IN5O/c1-15(30)29-23(2,24)19-4-6-20(7-5-19)27-22-26-14-18-13-17(3-8-21(18)28-22)16-9-11-25-12-10-16/h3-14H,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyUCXBYULETFHQLI-UHFFFAOYSA-N
MW509.35 g/mol
LogP5.18
Rot. Bonds5

About N-[1-iodo-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide

N-[1-iodo-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide (PubChem CID 69172020) has the molecular formula C23H20IN5O and a molecular weight of 509.35 g/mol. Its IUPAC name is N-[1-iodo-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-iodo-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
PubChem CID69172020
Molecular FormulaC23H20IN5O
Molecular Weight509.35 g/mol
Exact Mass509.07
IUPAC NameN-[1-iodo-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
SMILESCC(=O)NC(C)(I)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIInChI=1S/C23H20IN5O/c1-15(30)29-23(2,24)19-4-6-20(7-5-19)27-22-26-14-18-13-17(3-8-21(18)28-22)16-9-11-25-12-10-16/h3-14H,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyUCXBYULETFHQLI-UHFFFAOYSA-N
XLogP5.18
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.35
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-iodo-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide?
The IUPAC name of N-[1-iodo-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide (CID 69172020) is N-[1-iodo-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[1-iodo-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide?
The canonical SMILES for N-[1-iodo-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide is CC(=O)NC(C)(I)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1.
What is the InChIKey of N-[1-iodo-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide?
The InChIKey is UCXBYULETFHQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20IN5O/c1-15(30)29-23(2,24)19-4-6-20(7-5-19)27-22-26-14-18-13-17(3-8-21(18)28-22)16-9-11-25-12-10-16/h3-14H,1-2H3,(H,29,30)(H,26,27,28).
What are the key properties of N-[1-iodo-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide?
N-[1-iodo-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide has a molecular weight of 509.35 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-iodo-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide is sourced from PubChem (CID 69172020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).