6-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde

C12H9FN2O — CID 116857699

IUPAC6-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde
SMILESCc1cc(-c2cc(C=O)ncn2)ccc1F
InChIInChI=1S/C12H9FN2O/c1-8-4-9(2-3-11(8)13)12-5-10(6-16)14-7-15-12/h2-7H,1H3
InChIKeyDRSBPVLJSZYDNR-UHFFFAOYSA-N
MW216.21 g/mol
LogP2.40
Rot. Bonds2

About 6-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde

6-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde (PubChem CID 116857699) has the molecular formula C12H9FN2O and a molecular weight of 216.21 g/mol. Its IUPAC name is 6-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name6-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde
PubChem CID116857699
Molecular FormulaC12H9FN2O
Molecular Weight216.21 g/mol
Exact Mass216.07
IUPAC Name6-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde
SMILESCc1cc(-c2cc(C=O)ncn2)ccc1F
InChIInChI=1S/C12H9FN2O/c1-8-4-9(2-3-11(8)13)12-5-10(6-16)14-7-15-12/h2-7H,1H3
InChIKeyDRSBPVLJSZYDNR-UHFFFAOYSA-N
XLogP2.40
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(4-fluoro-3-methylphenyl)pyridazine-3-carbaldehyde
CID 82284842
2-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde
CID 62749320
6-(5-bromo-2-fluorophenyl)pyrimidine-4-carbaldehyde
CID 116857791
N'-[6-(4-fluoro-3-methylphenyl)pyrimidin-4-yl]ethane-1,2-diamine
CID 82479380
6-(4-ethylsulfanylphenyl)pyrimidine-4-carbaldehyde
CID 116857773
6-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)pyrimidine-4-carbaldehyde
CID 116857786
6-(4-methoxy-3-propan-2-ylphenyl)pyrimidine-4-carbaldehyde
CID 116857718
6-(1H-pyrrol-3-yl)pyrimidine-4-carbaldehyde
CID 116857750
6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbaldehyde
CID 116857787
6-(3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-4-carbaldehyde
CID 116857789
3-amino-5-(4-fluoro-3-methylphenyl)-1H-pyrazole-4-carbaldehyde
CID 82360197
5-bromo-2-(4-fluoro-3-methylphenyl)pyridine
CID 83920260

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde?
The IUPAC name of 6-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde (CID 116857699) is 6-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde.
What is the SMILES notation for 6-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde?
The canonical SMILES for 6-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde is Cc1cc(-c2cc(C=O)ncn2)ccc1F.
What is the InChIKey of 6-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde?
The InChIKey is DRSBPVLJSZYDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O/c1-8-4-9(2-3-11(8)13)12-5-10(6-16)14-7-15-12/h2-7H,1H3.
What are the key properties of 6-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde?
6-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde has a molecular weight of 216.21 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-3-methylphenyl)pyrimidine-4-carbaldehyde is sourced from PubChem (CID 116857699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).