N-[9-bromo-2-(4-ethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]propanamide

C22H18BrN3O4 — CID 17387882

IUPACN-[9-bromo-2-(4-ethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]propanamide
SMILESCCOc1ccc(-c2nc(NC(=O)CC)c3c(=O)oc4ccc(Br)cc4c3n2)cc1
InChIInChI=1S/C22H18BrN3O4/c1-3-17(27)24-21-18-19(15-11-13(23)7-10-16(15)30-22(18)28)25-20(26-21)12-5-8-14(9-6-12)29-4-2/h5-11H,3-4H2,1-2H3,(H,24,25,26,27)
InChIKeyCIBFXIJCGRWBIL-UHFFFAOYSA-N
MW468.31 g/mol
LogP4.91
Rot. Bonds5

About N-[9-bromo-2-(4-ethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]propanamide

N-[9-bromo-2-(4-ethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]propanamide (PubChem CID 17387882) has the molecular formula C22H18BrN3O4 and a molecular weight of 468.31 g/mol. Its IUPAC name is N-[9-bromo-2-(4-ethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]propanamide.

Molecular Properties

Compound NameN-[9-bromo-2-(4-ethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]propanamide
PubChem CID17387882
Molecular FormulaC22H18BrN3O4
Molecular Weight468.31 g/mol
Exact Mass467.05
IUPAC NameN-[9-bromo-2-(4-ethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]propanamide
SMILESCCOc1ccc(-c2nc(NC(=O)CC)c3c(=O)oc4ccc(Br)cc4c3n2)cc1
InChIInChI=1S/C22H18BrN3O4/c1-3-17(27)24-21-18-19(15-11-13(23)7-10-16(15)30-22(18)28)25-20(26-21)12-5-8-14(9-6-12)29-4-2/h5-11H,3-4H2,1-2H3,(H,24,25,26,27)
InChIKeyCIBFXIJCGRWBIL-UHFFFAOYSA-N
XLogP4.91
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.31
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-[9-bromo-2-(4-ethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-N-(4-ethoxyphenyl)-2-oxochromene-3-carboxamide
CID 1363456
5-bromo-N-(4-ethoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 3601277
N-(5-bromo-2-methylphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55804444
N-(6-bromo-2-oxochromen-3-yl)-4-butoxybenzamide
CID 15998321
5-bromo-2-chloro-N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 43975783
2-[5-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-oxo-1-pyridinyl]-N-(4-ethoxyphenyl)acetamide
CID 51366651
N-[2-(4-ethoxyphenyl)-4-oxochromen-7-yl]-2,2-dimethylpropanamide
CID 18568864
N-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-4-ethoxybenzamide
CID 17014685
6-bromo-2-(4-ethoxyphenyl)-3-methylquinoline-4-carboxylate
CID 4653522
3-bromo-4-ethoxy-N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 23989690
2-[4-(6-bromo-2-oxochromen-3-yl)phenoxy]acetamide
CID 42536387
2-(4-bromo-2,6-dimethylphenoxy)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 19175491

Frequently Asked Questions

What is the IUPAC name of N-[9-bromo-2-(4-ethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]propanamide?
The IUPAC name of N-[9-bromo-2-(4-ethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]propanamide (CID 17387882) is N-[9-bromo-2-(4-ethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]propanamide.
What is the SMILES notation for N-[9-bromo-2-(4-ethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]propanamide?
The canonical SMILES for N-[9-bromo-2-(4-ethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]propanamide is CCOc1ccc(-c2nc(NC(=O)CC)c3c(=O)oc4ccc(Br)cc4c3n2)cc1.
What is the InChIKey of N-[9-bromo-2-(4-ethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]propanamide?
The InChIKey is CIBFXIJCGRWBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O4/c1-3-17(27)24-21-18-19(15-11-13(23)7-10-16(15)30-22(18)28)25-20(26-21)12-5-8-14(9-6-12)29-4-2/h5-11H,3-4H2,1-2H3,(H,24,25,26,27).
What are the key properties of N-[9-bromo-2-(4-ethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]propanamide?
N-[9-bromo-2-(4-ethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]propanamide has a molecular weight of 468.31 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-bromo-2-(4-ethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]propanamide is sourced from PubChem (CID 17387882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).