3-methyl-6-(4-methylphenoxy)-2,4-dioxo-1H-pyrimidine-5-carbaldehyde

C13H12N2O4 — CID 12761960

IUPAC3-methyl-6-(4-methylphenoxy)-2,4-dioxo-1H-pyrimidine-5-carbaldehyde
SMILESCc1ccc(Oc2[nH]c(=O)n(C)c(=O)c2C=O)cc1
InChIInChI=1S/C13H12N2O4/c1-8-3-5-9(6-4-8)19-11-10(7-16)12(17)15(2)13(18)14-11/h3-7H,1-2H3,(H,14,18)
InChIKeyZAMYFPZQCHYGCP-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.99
Rot. Bonds3

About 3-methyl-6-(4-methylphenoxy)-2,4-dioxo-1H-pyrimidine-5-carbaldehyde

3-methyl-6-(4-methylphenoxy)-2,4-dioxo-1H-pyrimidine-5-carbaldehyde (PubChem CID 12761960) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3-methyl-6-(4-methylphenoxy)-2,4-dioxo-1H-pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name3-methyl-6-(4-methylphenoxy)-2,4-dioxo-1H-pyrimidine-5-carbaldehyde
PubChem CID12761960
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name3-methyl-6-(4-methylphenoxy)-2,4-dioxo-1H-pyrimidine-5-carbaldehyde
SMILESCc1ccc(Oc2[nH]c(=O)n(C)c(=O)c2C=O)cc1
InChIInChI=1S/C13H12N2O4/c1-8-3-5-9(6-4-8)19-11-10(7-16)12(17)15(2)13(18)14-11/h3-7H,1-2H3,(H,14,18)
InChIKeyZAMYFPZQCHYGCP-UHFFFAOYSA-N
XLogP0.99
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-(4-methylphenoxy)indole-3-carbaldehyde
CID 2763797
5-methoxy-2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde
CID 20576669
1-methyl-4-(4-methylphenoxy)benzene;dihydrofluoride
CID 174481204
1-[[dihydroxy-[4-(4-methylphenoxy)phenyl]-λ4-sulfanyl]methyl]-3-hydroxypyridin-2-one
CID 59563373
3,4-difluoro-2-(4-methylphenoxy)benzaldehyde
CID 86652967
1,4,5,7-tetramethyl-2-oxoquinoline-3-carbaldehyde
CID 84625850
1-methyl-6-(4-methylphenyl)-2-oxopyridine-3-carbaldehyde
CID 82520943
4,7-dimethyl-1H-quinoxaline-2,3-dione
CID 18788081
5-(4-methylphenoxy)-1H-pyrimidine-2,4-dione
CID 12661865
3-methyl-2-oxo-1H-benzimidazole-5-carbaldehyde
CID 83874497
2-[4-(4-methylphenoxy)phenyl]-2-oxoacetaldehyde
CID 153186343
2-ethyl-6-methylbenzaldehyde;1,4-xylene
CID 143282659

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(4-methylphenoxy)-2,4-dioxo-1H-pyrimidine-5-carbaldehyde?
The IUPAC name of 3-methyl-6-(4-methylphenoxy)-2,4-dioxo-1H-pyrimidine-5-carbaldehyde (CID 12761960) is 3-methyl-6-(4-methylphenoxy)-2,4-dioxo-1H-pyrimidine-5-carbaldehyde.
What is the SMILES notation for 3-methyl-6-(4-methylphenoxy)-2,4-dioxo-1H-pyrimidine-5-carbaldehyde?
The canonical SMILES for 3-methyl-6-(4-methylphenoxy)-2,4-dioxo-1H-pyrimidine-5-carbaldehyde is Cc1ccc(Oc2[nH]c(=O)n(C)c(=O)c2C=O)cc1.
What is the InChIKey of 3-methyl-6-(4-methylphenoxy)-2,4-dioxo-1H-pyrimidine-5-carbaldehyde?
The InChIKey is ZAMYFPZQCHYGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-8-3-5-9(6-4-8)19-11-10(7-16)12(17)15(2)13(18)14-11/h3-7H,1-2H3,(H,14,18).
What are the key properties of 3-methyl-6-(4-methylphenoxy)-2,4-dioxo-1H-pyrimidine-5-carbaldehyde?
3-methyl-6-(4-methylphenoxy)-2,4-dioxo-1H-pyrimidine-5-carbaldehyde has a molecular weight of 260.25 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(4-methylphenoxy)-2,4-dioxo-1H-pyrimidine-5-carbaldehyde is sourced from PubChem (CID 12761960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).