3-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde

C14H13BrN2O3 — CID 66307777

IUPAC3-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1Cn1c(C)ncc(Br)c1=O
InChIInChI=1S/C14H13BrN2O3/c1-9-16-6-12(15)14(19)17(9)7-11-5-10(8-18)3-4-13(11)20-2/h3-6,8H,7H2,1-2H3
InChIKeyWBYQUWONLAOUKI-UHFFFAOYSA-N
MW337.17 g/mol
LogP2.18
Rot. Bonds4

About 3-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde

3-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde (PubChem CID 66307777) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 3-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde
PubChem CID66307777
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name3-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1Cn1c(C)ncc(Br)c1=O
InChIInChI=1S/C14H13BrN2O3/c1-9-16-6-12(15)14(19)17(9)7-11-5-10(8-18)3-4-13(11)20-2/h3-6,8H,7H2,1-2H3
InChIKeyWBYQUWONLAOUKI-UHFFFAOYSA-N
XLogP2.18
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-3-[(2-methoxy-5-nitrophenyl)methyl]-2-methylpyrimidin-4-one
CID 66309020
3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 66309771
3-[(3-amino-4-methoxyphenyl)methyl]-5-bromo-2-methylpyrimidin-4-one
CID 66308369
3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 62018791
3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 66342227
3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzaldehyde
CID 708263
3-[(2-bromo-4-methylphenoxy)methyl]-4-methoxybenzaldehyde
CID 60778594
5-bromo-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylpyrimidin-4-one
CID 66309659
3-[(4-chloropyrazol-1-yl)methyl]-4-methoxybenzaldehyde
CID 3589177
4-methoxy-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzaldehyde
CID 62019739
5-bromo-3-[(2,3-dichlorophenyl)methyl]-2-methylpyrimidin-4-one
CID 107309342
3-(imidazol-1-ylmethyl)-4-methoxybenzaldehyde chloride
CID 53350504

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde?
The IUPAC name of 3-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde (CID 66307777) is 3-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde is COc1ccc(C=O)cc1Cn1c(C)ncc(Br)c1=O.
What is the InChIKey of 3-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde?
The InChIKey is WBYQUWONLAOUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-9-16-6-12(15)14(19)17(9)7-11-5-10(8-18)3-4-13(11)20-2/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde?
3-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde has a molecular weight of 337.17 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde is sourced from PubChem (CID 66307777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).