2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(3-methylphenyl)benzaldehyde

C20H18N2O4 — CID 134110448

IUPAC2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(3-methylphenyl)benzaldehyde
SMILESCOc1cc(OC)nc(Oc2cccc(-c3cccc(C)c3)c2C=O)n1
InChIInChI=1S/C20H18N2O4/c1-13-6-4-7-14(10-13)15-8-5-9-17(16(15)12-23)26-20-21-18(24-2)11-19(22-20)25-3/h4-12H,1-3H3
InChIKeyYJPFCOWTYUYOOH-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.07
Rot. Bonds6

About 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(3-methylphenyl)benzaldehyde

2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(3-methylphenyl)benzaldehyde (PubChem CID 134110448) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(3-methylphenyl)benzaldehyde.

Molecular Properties

Compound Name2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(3-methylphenyl)benzaldehyde
PubChem CID134110448
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(3-methylphenyl)benzaldehyde
SMILESCOc1cc(OC)nc(Oc2cccc(-c3cccc(C)c3)c2C=O)n1
InChIInChI=1S/C20H18N2O4/c1-13-6-4-7-14(10-13)15-8-5-9-17(16(15)12-23)26-20-21-18(24-2)11-19(22-20)25-3/h4-12H,1-3H3
InChIKeyYJPFCOWTYUYOOH-UHFFFAOYSA-N
XLogP4.07
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Bispyribac-sodium
CID 23682789
Benzaldehyde, 2-[(4,6-dimethoxy-2-pyrimidinyl)oxy]-
CID 820623
Pyriminobac-methyl
CID 9604652
2-((4,6-Dimethoxypyrimidin-2-yl)oxy)benzoic acid
CID 184185
Benzoic acid, 2-((4,6-dimethoxy-2-pyrimidinyl)oxy)-6-((1Z)-1-(methoxyimino)ethyl)-, methyl ester
CID 6451138
methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-methoxy-C-methylcarbonimidoyl)benzoate
CID 20056438
4-Methylphenyl 2-[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate
CID 1020609
Benzoic acid, 2-[(4,6-dimethoxy-2-pyrimidinyl)oxy]-6-fluoro-
CID 4056919
6-(Trifluoromethyl)-2-[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid
CID 14678389
2-((4,6-Dimethoxypyrimidin-2-yl)oxy)-6-methylbenzoic acid
CID 15611984
3-Methylphenyl 2-[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate
CID 1020610
Benzoic acid, 2-[(4,6-dimethoxy-2-pyrimidinyl)oxy]-, methyl ester
CID 1214860

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(3-methylphenyl)benzaldehyde?
The IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(3-methylphenyl)benzaldehyde (CID 134110448) is 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(3-methylphenyl)benzaldehyde.
What is the SMILES notation for 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(3-methylphenyl)benzaldehyde?
The canonical SMILES for 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(3-methylphenyl)benzaldehyde is COc1cc(OC)nc(Oc2cccc(-c3cccc(C)c3)c2C=O)n1.
What is the InChIKey of 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(3-methylphenyl)benzaldehyde?
The InChIKey is YJPFCOWTYUYOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-13-6-4-7-14(10-13)15-8-5-9-17(16(15)12-23)26-20-21-18(24-2)11-19(22-20)25-3/h4-12H,1-3H3.
What are the key properties of 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(3-methylphenyl)benzaldehyde?
2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(3-methylphenyl)benzaldehyde has a molecular weight of 350.37 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(3-methylphenyl)benzaldehyde is sourced from PubChem (CID 134110448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).