4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]pyridine-2-carboxamide

C22H13Cl2F3N4O4 — CID 163301081

IUPAC4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]pyridine-2-carboxamide
SMILESO=C(Nc1cccc2ncn(Cc3ccccc3OC(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1
InChIInChI=1S/C22H13Cl2F3N4O4/c23-12-8-15(29-19(24)18(12)32)20(33)30-14-6-3-5-13-17(14)21(34)31(10-28-13)9-11-4-1-2-7-16(11)35-22(25,26)27/h1-8,10,32H,9H2,(H,30,33)
InChIKeyXUGKYBZBJBVHRY-UHFFFAOYSA-N
MW525.27 g/mol
LogP5.00
Rot. Bonds5

About 4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]pyridine-2-carboxamide

4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]pyridine-2-carboxamide (PubChem CID 163301081) has the molecular formula C22H13Cl2F3N4O4 and a molecular weight of 525.27 g/mol. Its IUPAC name is 4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]pyridine-2-carboxamide
PubChem CID163301081
Molecular FormulaC22H13Cl2F3N4O4
Molecular Weight525.27 g/mol
Exact Mass524.03
IUPAC Name4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]pyridine-2-carboxamide
SMILESO=C(Nc1cccc2ncn(Cc3ccccc3OC(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1
InChIInChI=1S/C22H13Cl2F3N4O4/c23-12-8-15(29-19(24)18(12)32)20(33)30-14-6-3-5-13-17(14)21(34)31(10-28-13)9-11-4-1-2-7-16(11)35-22(25,26)27/h1-8,10,32H,9H2,(H,30,33)
InChIKeyXUGKYBZBJBVHRY-UHFFFAOYSA-N
XLogP5.00
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.27
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]pyridine-2-carboxamide?
The IUPAC name of 4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]pyridine-2-carboxamide (CID 163301081) is 4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]pyridine-2-carboxamide.
What is the SMILES notation for 4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]pyridine-2-carboxamide?
The canonical SMILES for 4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]pyridine-2-carboxamide is O=C(Nc1cccc2ncn(Cc3ccccc3OC(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1.
What is the InChIKey of 4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]pyridine-2-carboxamide?
The InChIKey is XUGKYBZBJBVHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2F3N4O4/c23-12-8-15(29-19(24)18(12)32)20(33)30-14-6-3-5-13-17(14)21(34)31(10-28-13)9-11-4-1-2-7-16(11)35-22(25,26)27/h1-8,10,32H,9H2,(H,30,33).
What are the key properties of 4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]pyridine-2-carboxamide?
4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]pyridine-2-carboxamide has a molecular weight of 525.27 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 163301081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).