3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde

C15H16N2O3 — CID 62018791

IUPAC3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1Cn1c(C)cc(C)nc1=O
InChIInChI=1S/C15H16N2O3/c1-10-6-11(2)17(15(19)16-10)8-13-7-12(9-18)4-5-14(13)20-3/h4-7,9H,8H2,1-3H3
InChIKeyXMQRYNPLTQIEAK-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.73
Rot. Bonds4

About 3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde

3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde (PubChem CID 62018791) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde
PubChem CID62018791
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1Cn1c(C)cc(C)nc1=O
InChIInChI=1S/C15H16N2O3/c1-10-6-11(2)17(15(19)16-10)8-13-7-12(9-18)4-5-14(13)20-3/h4-7,9H,8H2,1-3H3
InChIKeyXMQRYNPLTQIEAK-UHFFFAOYSA-N
XLogP1.73
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzaldehyde
CID 708263
3-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 66307777
1-[(2-bromo-5-methoxyphenyl)methyl]-4,6-dimethylpyrimidin-2-one
CID 65325926
4-methoxy-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzaldehyde
CID 62019739
3-(imidazol-1-ylmethyl)-4-methoxybenzaldehyde chloride
CID 53350504
3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 66342227
3-[(2,5-dioxoimidazolidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 62023908
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxybenzaldehyde
CID 673667
2-[1-[(5-formyl-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 23005855
3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 66309771
1-[(2-chloro-3-pyridinyl)methyl]-4,6-dimethylpyrimidin-2-one
CID 62470411
3-[(dimethylamino)methyl]-4-methoxybenzaldehyde
CID 3159838

Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde?
The IUPAC name of 3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde (CID 62018791) is 3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde is COc1ccc(C=O)cc1Cn1c(C)cc(C)nc1=O.
What is the InChIKey of 3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde?
The InChIKey is XMQRYNPLTQIEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-10-6-11(2)17(15(19)16-10)8-13-7-12(9-18)4-5-14(13)20-3/h4-7,9H,8H2,1-3H3.
What are the key properties of 3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde?
3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde has a molecular weight of 272.30 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde is sourced from PubChem (CID 62018791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).