3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde

C13H11BrN2O3 — CID 66309771

IUPAC3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1Cn1cncc(Br)c1=O
InChIInChI=1S/C13H11BrN2O3/c1-19-12-3-2-9(7-17)4-10(12)6-16-8-15-5-11(14)13(16)18/h2-5,7-8H,6H2,1H3
InChIKeyRXTBZQPCFVWSGI-UHFFFAOYSA-N
MW323.15 g/mol
LogP1.88
Rot. Bonds4

About 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde

3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde (PubChem CID 66309771) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde
PubChem CID66309771
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1Cn1cncc(Br)c1=O
InChIInChI=1S/C13H11BrN2O3/c1-19-12-3-2-9(7-17)4-10(12)6-16-8-15-5-11(14)13(16)18/h2-5,7-8H,6H2,1H3
InChIKeyRXTBZQPCFVWSGI-UHFFFAOYSA-N
XLogP1.88
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 51.88
H-Bond Donors ≤ 50
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 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde?
The IUPAC name of 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde (CID 66309771) is 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde is COc1ccc(C=O)cc1Cn1cncc(Br)c1=O.
What is the InChIKey of 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde?
The InChIKey is RXTBZQPCFVWSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c1-19-12-3-2-9(7-17)4-10(12)6-16-8-15-5-11(14)13(16)18/h2-5,7-8H,6H2,1H3.
What are the key properties of 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde?
3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde has a molecular weight of 323.15 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde is sourced from PubChem (CID 66309771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).