1-(2-methoxy-5-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile

C13H11N3O3 — CID 79875390

IUPAC1-(2-methoxy-5-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCOc1ccc(C)cc1-n1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C13H11N3O3/c1-8-3-4-11(19-2)10(5-8)16-7-9(6-14)12(17)15-13(16)18/h3-5,7H,1-2H3,(H,15,17,18)
InChIKeyGSJRDCVJQIPELR-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.71
Rot. Bonds2

About 1-(2-methoxy-5-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile

1-(2-methoxy-5-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 79875390) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID79875390
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name1-(2-methoxy-5-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCOc1ccc(C)cc1-n1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C13H11N3O3/c1-8-3-4-11(19-2)10(5-8)16-7-9(6-14)12(17)15-13(16)18/h3-5,7H,1-2H3,(H,15,17,18)
InChIKeyGSJRDCVJQIPELR-UHFFFAOYSA-N
XLogP0.71
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 79875212
1-(5-bromo-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 79874877
1-(4-cyano-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 104850150
1-(4-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 20519673
1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 608339
6-(2-methoxy-5-methylphenyl)-5-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 82120107
1-(2-bromophenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 20519698
1-(2-methyl-4-nitrophenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 79875583
1-[2-(methoxymethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79873758
1-(4-chloro-2-cyanophenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 20519644
2,4-dioxo-1-[2-[(Z)-prop-1-enyl]phenyl]pyrimidine-5-carbonitrile
CID 70547650
1-(5-bromo-2-iodophenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 114261384

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile (CID 79875390) is 1-(2-methoxy-5-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile is COc1ccc(C)cc1-n1cc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is GSJRDCVJQIPELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c1-8-3-4-11(19-2)10(5-8)16-7-9(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-methoxy-5-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
1-(2-methoxy-5-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 257.25 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 79875390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).