1-(2,5-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile

C13H11N3O4 — CID 79875212

IUPAC1-(2,5-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCOc1ccc(OC)c(-n2cc(C#N)c(=O)[nH]c2=O)c1
InChIInChI=1S/C13H11N3O4/c1-19-9-3-4-11(20-2)10(5-9)16-7-8(6-14)12(17)15-13(16)18/h3-5,7H,1-2H3,(H,15,17,18)
InChIKeyJCEMZNSXCFODBM-UHFFFAOYSA-N
MW273.25 g/mol
LogP0.41
Rot. Bonds3

About 1-(2,5-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile

1-(2,5-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 79875212) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID79875212
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name1-(2,5-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCOc1ccc(OC)c(-n2cc(C#N)c(=O)[nH]c2=O)c1
InChIInChI=1S/C13H11N3O4/c1-19-9-3-4-11(20-2)10(5-9)16-7-8(6-14)12(17)15-13(16)18/h3-5,7H,1-2H3,(H,15,17,18)
InChIKeyJCEMZNSXCFODBM-UHFFFAOYSA-N
XLogP0.41
TPSA97.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methoxy-5-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 79875390
1-(5-bromo-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 79874877
1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 608339
1-(4-cyano-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 104850150
1-[2-(methoxymethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79873758
1-(4-chloro-2-cyanophenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 20519644
1-(2-bromophenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 20519698
1-(2-methyl-4-nitrophenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 79875583
1-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79876235
1-(3-cyanothiophen-2-yl)-2,4-dioxopyrimidine-5-carbonitrile
CID 3846016
1-(4-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 20519673
2,4-dioxo-1-[2-[(Z)-prop-1-enyl]phenyl]pyrimidine-5-carbonitrile
CID 70547650

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile (CID 79875212) is 1-(2,5-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile is COc1ccc(OC)c(-n2cc(C#N)c(=O)[nH]c2=O)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is JCEMZNSXCFODBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c1-19-9-3-4-11(20-2)10(5-9)16-7-8(6-14)12(17)15-13(16)18/h3-5,7H,1-2H3,(H,15,17,18).
What are the key properties of 1-(2,5-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
1-(2,5-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 273.25 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 79875212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).