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

C18H14ClN3O4 — CID 174323753

IUPACN-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]but-2-ynamide
SMILESCC#CC(=O)Nc1c(Cl)n(CC#Cc2cccc(O)c2)c(=O)n(C)c1=O
InChIInChI=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)
InChIKeyPYIBBMLRVMUIHS-UHFFFAOYSA-N
MW371.78 g/mol
LogP0.92
Rot. Bonds2

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 NameN-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]but-2-ynamide
PubChem CID174323753
Molecular FormulaC18H14ClN3O4
Molecular Weight371.78 g/mol
Exact Mass371.07
IUPAC NameN-[6-chloro-1-[3-(3-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]but-2-ynamide
SMILESCC#CC(=O)Nc1c(Cl)n(CC#Cc2cccc(O)c2)c(=O)n(C)c1=O
InChIInChI=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)
InChIKeyPYIBBMLRVMUIHS-UHFFFAOYSA-N
XLogP0.92
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).