N-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide

C17H16BrN3O4 — CID 90576402

IUPACN-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide
SMILESO=C(CCn1ccc(=O)[nH]c1=O)NCC#CCOc1cccc(Br)c1
InChIInChI=1S/C17H16BrN3O4/c18-13-4-3-5-14(12-13)25-11-2-1-8-19-15(22)6-9-21-10-7-16(23)20-17(21)24/h3-5,7,10,12H,6,8-9,11H2,(H,19,22)(H,20,23,24)
InChIKeyDZQUETYAZAYIRL-UHFFFAOYSA-N
MW406.24 g/mol
LogP0.89
Rot. Bonds6

About N-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide

N-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide (PubChem CID 90576402) has the molecular formula C17H16BrN3O4 and a molecular weight of 406.24 g/mol. Its IUPAC name is N-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide
PubChem CID90576402
Molecular FormulaC17H16BrN3O4
Molecular Weight406.24 g/mol
Exact Mass405.03
IUPAC NameN-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide
SMILESO=C(CCn1ccc(=O)[nH]c1=O)NCC#CCOc1cccc(Br)c1
InChIInChI=1S/C17H16BrN3O4/c18-13-4-3-5-14(12-13)25-11-2-1-8-19-15(22)6-9-21-10-7-16(23)20-17(21)24/h3-5,7,10,12H,6,8-9,11H2,(H,19,22)(H,20,23,24)
InChIKeyDZQUETYAZAYIRL-UHFFFAOYSA-N
XLogP0.89
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,4-dioxopyrimidin-1-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

N-[4-(3-bromophenoxy)but-2-ynyl]-3-phenylpropanamide
CID 90576532
3-(2,4-dioxopyrimidin-1-yl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]propanamide
CID 90548872
N-[4-(3-bromophenoxy)but-2-ynyl]-2-(3-methylphenoxy)acetamide
CID 90576515
N-[4-(3-bromophenoxy)but-2-ynyl]-2-(4-ethoxyphenoxy)acetamide
CID 90576513
N-[4-(3-bromophenoxy)but-2-ynyl]-2-naphthalen-1-ylacetamide
CID 90576529
3-(2,4-dioxopyrimidin-1-yl)-N-[10-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]decyl]propanamide
CID 100981619
N-[4-(3-bromophenoxy)but-2-ynyl]furan-3-carboxamide
CID 90576631
N-[4-(3-bromophenoxy)but-2-ynyl]-4-propan-2-yloxybenzamide
CID 90576459
1-[4-(3-bromophenoxy)but-2-ynyl]-3-[(4-fluorophenyl)methyl]urea
CID 90576667
N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-1-carboxamide
CID 90576497
N-[4-(3-bromophenoxy)but-2-ynyl]furan-2-carboxamide
CID 90576539
N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90576498

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide?
The IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide (CID 90576402) is N-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide.
What is the SMILES notation for N-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide?
The canonical SMILES for N-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide is O=C(CCn1ccc(=O)[nH]c1=O)NCC#CCOc1cccc(Br)c1.
What is the InChIKey of N-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide?
The InChIKey is DZQUETYAZAYIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O4/c18-13-4-3-5-14(12-13)25-11-2-1-8-19-15(22)6-9-21-10-7-16(23)20-17(21)24/h3-5,7,10,12H,6,8-9,11H2,(H,19,22)(H,20,23,24).
What are the key properties of N-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide?
N-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide has a molecular weight of 406.24 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide is sourced from PubChem (CID 90576402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).