N-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]but-2-ynamide

C₁₈H₁₄ClN₃O₄ — CID 174323753

About N-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]but-2-ynamide

N-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]but-2-ynamide (PubChem CID 174323753) has the molecular formula C₁₈H₁₄ClN₃O₄ and a molecular weight of 371.78 g/mol. Its IUPAC name is N-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]but-2-ynamide.

Molecular Properties

• Compound Name: N-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]but-2-ynamide
• PubChem CID: 174323753
• Molecular Formula: C₁₈H₁₄ClN₃O₄
• Molecular Weight: 371.78 g/mol
• Exact Mass: 371.07
• IUPAC Name: N-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]but-2-ynamide
• SMILES: CC#CC(=O)Nc1c(Cl)n(CC#Cc2cccc(O)c2)c(=O)n(C)c1=O
• InChI: InChI=1S/C18H14ClN3O4/c1-3-6-14(24)20-15-16(19)22(18(26)21(2)17(15)25)10-5-8-12-7-4-9-13(23)11-12/h4,7,9,11,23H,10H2,1-2H3,(H,20,24)
• InChIKey: PYIBBMLRVMUIHS-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 93.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.78
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]but-2-ynamide?

The IUPAC name of N-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]but-2-ynamide (CID 174323753) is N-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]but-2-ynamide.

What is the SMILES notation for N-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]but-2-ynamide?

The canonical SMILES for N-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]but-2-ynamide is CC#CC(=O)Nc1c(Cl)n(CC#Cc2cccc(O)c2)c(=O)n(C)c1=O.

What is the InChIKey of N-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]but-2-ynamide?

The InChIKey is PYIBBMLRVMUIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O4/c1-3-6-14(24)20-15-16(19)22(18(26)21(2)17(15)25)10-5-8-12-7-4-9-13(23)11-12/h4,7,9,11,23H,10H2,1-2H3,(H,20,24).

What are the key properties of N-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]but-2-ynamide?

N-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]but-2-ynamide has a molecular weight of 371.78 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]but-2-ynamide is sourced from PubChem (CID 174323753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174323753 — identifiers, structure, computed properties (public domain)

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