4-methoxy-3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzaldehyde

C14H14N2O4 — CID 60778764

IUPAC4-methoxy-3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzaldehyde
SMILESCOc1ccc(C=O)cc1Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C14H14N2O4/c1-9-6-16(14(19)15-13(9)18)7-11-5-10(8-17)3-4-12(11)20-2/h3-6,8H,7H2,1-2H3,(H,15,18,19)
InChIKeyFKECNFZJGREHAO-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.71
Rot. Bonds4

About 4-methoxy-3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzaldehyde

4-methoxy-3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzaldehyde (PubChem CID 60778764) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 4-methoxy-3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzaldehyde.

Molecular Properties

Compound Name4-methoxy-3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzaldehyde
PubChem CID60778764
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name4-methoxy-3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzaldehyde
SMILESCOc1ccc(C=O)cc1Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C14H14N2O4/c1-9-6-16(14(19)15-13(9)18)7-11-5-10(8-17)3-4-12(11)20-2/h3-6,8H,7H2,1-2H3,(H,15,18,19)
InChIKeyFKECNFZJGREHAO-UHFFFAOYSA-N
XLogP0.71
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzaldehyde?
The IUPAC name of 4-methoxy-3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzaldehyde (CID 60778764) is 4-methoxy-3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzaldehyde.
What is the SMILES notation for 4-methoxy-3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzaldehyde?
The canonical SMILES for 4-methoxy-3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzaldehyde is COc1ccc(C=O)cc1Cn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of 4-methoxy-3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzaldehyde?
The InChIKey is FKECNFZJGREHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-9-6-16(14(19)15-13(9)18)7-11-5-10(8-17)3-4-12(11)20-2/h3-6,8H,7H2,1-2H3,(H,15,18,19).
What are the key properties of 4-methoxy-3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzaldehyde?
4-methoxy-3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzaldehyde has a molecular weight of 274.28 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzaldehyde is sourced from PubChem (CID 60778764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).