2-[2-[(E)-2-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]acetic acid

C16H13N3O6 — CID 134433664

IUPAC2-[2-[(E)-2-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]acetic acid
SMILESCOc1cccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2C#N)c1OCC(=O)O
InChIInChI=1S/C16H13N3O6/c1-24-12-4-2-3-9(14(12)25-8-13(20)21)5-6-11-10(7-17)15(22)19-16(23)18-11/h2-6H,8H2,1H3,(H,20,21)(H2,18,19,22,23)/b6-5+
InChIKeyQLBLOBVMDOZLSJ-AATRIKPKSA-N
MW343.30 g/mol
LogP0.58
Rot. Bonds6

About 2-[2-[(E)-2-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]acetic acid

2-[2-[(E)-2-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]acetic acid (PubChem CID 134433664) has the molecular formula C16H13N3O6 and a molecular weight of 343.30 g/mol. Its IUPAC name is 2-[2-[(E)-2-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-2-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]acetic acid
PubChem CID134433664
Molecular FormulaC16H13N3O6
Molecular Weight343.30 g/mol
Exact Mass343.08
IUPAC Name2-[2-[(E)-2-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]acetic acid
SMILESCOc1cccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2C#N)c1OCC(=O)O
InChIInChI=1S/C16H13N3O6/c1-24-12-4-2-3-9(14(12)25-8-13(20)21)5-6-11-10(7-17)15(22)19-16(23)18-11/h2-6H,8H2,1H3,(H,20,21)(H2,18,19,22,23)/b6-5+
InChIKeyQLBLOBVMDOZLSJ-AATRIKPKSA-N
XLogP0.58
TPSA145.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(E)-2-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]acetic acid 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

2-[2-[(E)-2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)ethenyl]-6-methoxyphenoxy]acetic acid
CID 137305420
6-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 134433781
2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-cyclopropyloxyphenoxy]acetic acid
CID 134433758
2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]propanoic acid
CID 134433750
6-[2-[3-methoxy-2-[(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 134497011
6-[2-[2-[(2,4-dioxo-1,3-thiazolidin-5-yl)methoxy]-3-methoxyphenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 134497318
2-(2-formyl-6-methoxyphenoxy)acetic acid
CID 737589
6-[(E)-2-(3-ethoxy-2-hydroxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 134433772
2-[2-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]acetic acid
CID 2980453
2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]acetic acid
CID 168587366
2-[2-methoxy-6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 1298042
2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]-2-methylpropanoic acid;2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]propanoic acid;2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-methylphenoxy]acetic acid;ethyl 2-[2-[(E)-2-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]acetate;6-[(E)-2-[2-(3-fluoro-4-hydroxy-5-methylphenyl)phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile;6-[(E)-2-(3-methoxyphenyl)ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 159411978

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-[(E)-2-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]acetic acid (CID 134433664) is 2-[2-[(E)-2-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(E)-2-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-[(E)-2-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]acetic acid is COc1cccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2C#N)c1OCC(=O)O.
What is the InChIKey of 2-[2-[(E)-2-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]acetic acid?
The InChIKey is QLBLOBVMDOZLSJ-AATRIKPKSA-N. The full InChI is InChI=1S/C16H13N3O6/c1-24-12-4-2-3-9(14(12)25-8-13(20)21)5-6-11-10(7-17)15(22)19-16(23)18-11/h2-6H,8H2,1H3,(H,20,21)(H2,18,19,22,23)/b6-5+.
What are the key properties of 2-[2-[(E)-2-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]acetic acid?
2-[2-[(E)-2-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]acetic acid has a molecular weight of 343.30 g/mol, XLogP of 0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(5-cyano-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 134433664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).