6-(4-ethylphenyl)-2-(3-fluoro-5-methylphenyl)-1-methyl-2H-pyrimidine-4-carbaldehyde

C21H21FN2O — CID 166864199

IUPAC6-(4-ethylphenyl)-2-(3-fluoro-5-methylphenyl)-1-methyl-2H-pyrimidine-4-carbaldehyde
SMILESCCc1ccc(C2=CC(C=O)=NC(c3cc(C)cc(F)c3)N2C)cc1
InChIInChI=1S/C21H21FN2O/c1-4-15-5-7-16(8-6-15)20-12-19(13-25)23-21(24(20)3)17-9-14(2)10-18(22)11-17/h5-13,21H,4H2,1-3H3
InChIKeyFALDTBVVOIRIBH-UHFFFAOYSA-N
MW336.41 g/mol
LogP4.32
Rot. Bonds4

About 6-(4-ethylphenyl)-2-(3-fluoro-5-methylphenyl)-1-methyl-2H-pyrimidine-4-carbaldehyde

6-(4-ethylphenyl)-2-(3-fluoro-5-methylphenyl)-1-methyl-2H-pyrimidine-4-carbaldehyde (PubChem CID 166864199) has the molecular formula C21H21FN2O and a molecular weight of 336.41 g/mol. Its IUPAC name is 6-(4-ethylphenyl)-2-(3-fluoro-5-methylphenyl)-1-methyl-2H-pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name6-(4-ethylphenyl)-2-(3-fluoro-5-methylphenyl)-1-methyl-2H-pyrimidine-4-carbaldehyde
PubChem CID166864199
Molecular FormulaC21H21FN2O
Molecular Weight336.41 g/mol
Exact Mass336.16
IUPAC Name6-(4-ethylphenyl)-2-(3-fluoro-5-methylphenyl)-1-methyl-2H-pyrimidine-4-carbaldehyde
SMILESCCc1ccc(C2=CC(C=O)=NC(c3cc(C)cc(F)c3)N2C)cc1
InChIInChI=1S/C21H21FN2O/c1-4-15-5-7-16(8-6-15)20-12-19(13-25)23-21(24(20)3)17-9-14(2)10-18(22)11-17/h5-13,21H,4H2,1-3H3
InChIKeyFALDTBVVOIRIBH-UHFFFAOYSA-N
XLogP4.32
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylphenyl)-2-(3-fluoro-5-methylphenyl)-1-methyl-2H-pyrimidine-4-carbaldehyde?
The IUPAC name of 6-(4-ethylphenyl)-2-(3-fluoro-5-methylphenyl)-1-methyl-2H-pyrimidine-4-carbaldehyde (CID 166864199) is 6-(4-ethylphenyl)-2-(3-fluoro-5-methylphenyl)-1-methyl-2H-pyrimidine-4-carbaldehyde.
What is the SMILES notation for 6-(4-ethylphenyl)-2-(3-fluoro-5-methylphenyl)-1-methyl-2H-pyrimidine-4-carbaldehyde?
The canonical SMILES for 6-(4-ethylphenyl)-2-(3-fluoro-5-methylphenyl)-1-methyl-2H-pyrimidine-4-carbaldehyde is CCc1ccc(C2=CC(C=O)=NC(c3cc(C)cc(F)c3)N2C)cc1.
What is the InChIKey of 6-(4-ethylphenyl)-2-(3-fluoro-5-methylphenyl)-1-methyl-2H-pyrimidine-4-carbaldehyde?
The InChIKey is FALDTBVVOIRIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O/c1-4-15-5-7-16(8-6-15)20-12-19(13-25)23-21(24(20)3)17-9-14(2)10-18(22)11-17/h5-13,21H,4H2,1-3H3.
What are the key properties of 6-(4-ethylphenyl)-2-(3-fluoro-5-methylphenyl)-1-methyl-2H-pyrimidine-4-carbaldehyde?
6-(4-ethylphenyl)-2-(3-fluoro-5-methylphenyl)-1-methyl-2H-pyrimidine-4-carbaldehyde has a molecular weight of 336.41 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylphenyl)-2-(3-fluoro-5-methylphenyl)-1-methyl-2H-pyrimidine-4-carbaldehyde is sourced from PubChem (CID 166864199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).