N-[6-iodo-4-oxo-2-(3-prop-2-enoxyphenyl)-1,2-dihydroquinazolin-3-yl]pyridine-4-carboxamide

C23H19IN4O3 — CID 5013224

IUPACN-[6-iodo-4-oxo-2-(3-prop-2-enoxyphenyl)-1,2-dihydroquinazolin-3-yl]pyridine-4-carboxamide
SMILESC=CCOc1cccc(C2Nc3ccc(I)cc3C(=O)N2NC(=O)c2ccncc2)c1
InChIInChI=1S/C23H19IN4O3/c1-2-12-31-18-5-3-4-16(13-18)21-26-20-7-6-17(24)14-19(20)23(30)28(21)27-22(29)15-8-10-25-11-9-15/h2-11,13-14,21,26H,1,12H2,(H,27,29)
InChIKeyDTQUFLUAXDJCTM-UHFFFAOYSA-N
MW526.33 g/mol
LogP4.16
Rot. Bonds6

About N-[6-iodo-4-oxo-2-(3-prop-2-enoxyphenyl)-1,2-dihydroquinazolin-3-yl]pyridine-4-carboxamide

N-[6-iodo-4-oxo-2-(3-prop-2-enoxyphenyl)-1,2-dihydroquinazolin-3-yl]pyridine-4-carboxamide (PubChem CID 5013224) has the molecular formula C23H19IN4O3 and a molecular weight of 526.33 g/mol. Its IUPAC name is N-[6-iodo-4-oxo-2-(3-prop-2-enoxyphenyl)-1,2-dihydroquinazolin-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-iodo-4-oxo-2-(3-prop-2-enoxyphenyl)-1,2-dihydroquinazolin-3-yl]pyridine-4-carboxamide
PubChem CID5013224
Molecular FormulaC23H19IN4O3
Molecular Weight526.33 g/mol
Exact Mass526.05
IUPAC NameN-[6-iodo-4-oxo-2-(3-prop-2-enoxyphenyl)-1,2-dihydroquinazolin-3-yl]pyridine-4-carboxamide
SMILESC=CCOc1cccc(C2Nc3ccc(I)cc3C(=O)N2NC(=O)c2ccncc2)c1
InChIInChI=1S/C23H19IN4O3/c1-2-12-31-18-5-3-4-16(13-18)21-26-20-7-6-17(24)14-19(20)23(30)28(21)27-22(29)15-8-10-25-11-9-15/h2-11,13-14,21,26H,1,12H2,(H,27,29)
InChIKeyDTQUFLUAXDJCTM-UHFFFAOYSA-N
XLogP4.16
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.33
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-hydroxy-5-methoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]-4-prop-2-enoxybenzamide
CID 11837948
3-ethyl-2-(3-prop-2-enoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779893
N-[(2R)-4-oxo-2-(2-phenylmethoxyphenyl)-1,2-dihydroquinazolin-3-yl]pyridine-4-carboxamide
CID 1009592
2-ethoxy-N-[(2R)-6-iodo-4-oxo-2-thiophen-2-yl-1,2-dihydroquinazolin-3-yl]benzamide
CID 1009106
N-(6-chloro-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)-4-methylbenzamide
CID 18886863
N-(6-chloro-4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)-2-(3-methylphenoxy)acetamide
CID 18887028
4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-methoxypropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3259381
N-(4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)-2-phenoxyacetamide
CID 18886893
4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3257598
N-[(2S)-2-(2,5-dimethoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 1011087
N-[6-chloro-2-(4-hydroxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-2-phenoxyacetamide
CID 18887039
4-bromo-N-[6-chloro-2-(3,4-dimethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
CID 18887263

Frequently Asked Questions

What is the IUPAC name of N-[6-iodo-4-oxo-2-(3-prop-2-enoxyphenyl)-1,2-dihydroquinazolin-3-yl]pyridine-4-carboxamide?
The IUPAC name of N-[6-iodo-4-oxo-2-(3-prop-2-enoxyphenyl)-1,2-dihydroquinazolin-3-yl]pyridine-4-carboxamide (CID 5013224) is N-[6-iodo-4-oxo-2-(3-prop-2-enoxyphenyl)-1,2-dihydroquinazolin-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[6-iodo-4-oxo-2-(3-prop-2-enoxyphenyl)-1,2-dihydroquinazolin-3-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[6-iodo-4-oxo-2-(3-prop-2-enoxyphenyl)-1,2-dihydroquinazolin-3-yl]pyridine-4-carboxamide is C=CCOc1cccc(C2Nc3ccc(I)cc3C(=O)N2NC(=O)c2ccncc2)c1.
What is the InChIKey of N-[6-iodo-4-oxo-2-(3-prop-2-enoxyphenyl)-1,2-dihydroquinazolin-3-yl]pyridine-4-carboxamide?
The InChIKey is DTQUFLUAXDJCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19IN4O3/c1-2-12-31-18-5-3-4-16(13-18)21-26-20-7-6-17(24)14-19(20)23(30)28(21)27-22(29)15-8-10-25-11-9-15/h2-11,13-14,21,26H,1,12H2,(H,27,29).
What are the key properties of N-[6-iodo-4-oxo-2-(3-prop-2-enoxyphenyl)-1,2-dihydroquinazolin-3-yl]pyridine-4-carboxamide?
N-[6-iodo-4-oxo-2-(3-prop-2-enoxyphenyl)-1,2-dihydroquinazolin-3-yl]pyridine-4-carboxamide has a molecular weight of 526.33 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-iodo-4-oxo-2-(3-prop-2-enoxyphenyl)-1,2-dihydroquinazolin-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 5013224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).