6-(difluoromethyl)pyrimidine-4-carbaldehyde

C6H4F2N2O — CID 138756293

IUPAC6-(difluoromethyl)pyrimidine-4-carbaldehyde
SMILESO=Cc1cc(C(F)F)ncn1
InChIInChI=1S/C6H4F2N2O/c7-6(8)5-1-4(2-11)9-3-10-5/h1-3,6H
InChIKeyBYTAFWANEQMLPG-UHFFFAOYSA-N
MW158.11 g/mol
LogP1.23
Rot. Bonds2

About 6-(difluoromethyl)pyrimidine-4-carbaldehyde

6-(difluoromethyl)pyrimidine-4-carbaldehyde (PubChem CID 138756293) has the molecular formula C6H4F2N2O and a molecular weight of 158.11 g/mol. Its IUPAC name is 6-(difluoromethyl)pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name6-(difluoromethyl)pyrimidine-4-carbaldehyde
PubChem CID138756293
Molecular FormulaC6H4F2N2O
Molecular Weight158.11 g/mol
Exact Mass158.03
IUPAC Name6-(difluoromethyl)pyrimidine-4-carbaldehyde
SMILESO=Cc1cc(C(F)F)ncn1
InChIInChI=1S/C6H4F2N2O/c7-6(8)5-1-4(2-11)9-3-10-5/h1-3,6H
InChIKeyBYTAFWANEQMLPG-UHFFFAOYSA-N
XLogP1.23
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.11
LogP ≤ 51.23
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

Pyrimidine-4-carboxaldehyde
CID 11412355
6-Methylpyrimidine-4-carbaldehyde
CID 22185217
2,6-Dimethylpyrimidine-4-carbaldehyde
CID 22185220
6-(Difluoromethyl)-2-methylpyrimidine-4-carbaldehyde
CID 138991399
1-(6-Methylpyrimidin-4-yl)ethanone
CID 10441757
2-Aminopyrimidine-4-carbaldehyde
CID 17832346
2-(Trifluoromethyl)pyrimidine-4-carbaldehyde
CID 21698386
6-(Trifluoromethyl)-4-pyrimidinecarbonyl chloride
CID 33729130
6-(Trifluoromethyl)pyrimidine-4-carbaldehyde
CID 55262731
1-[6-(Trifluoromethyl)pyrimidin-4-yl]ethanone
CID 83877335
2-Fluoropyrimidine-4-carbaldehyde
CID 84647879
6-(Trifluoromethyl)pyrimidine-4-carboxamide
CID 91216586

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)pyrimidine-4-carbaldehyde?
The IUPAC name of 6-(difluoromethyl)pyrimidine-4-carbaldehyde (CID 138756293) is 6-(difluoromethyl)pyrimidine-4-carbaldehyde.
What is the SMILES notation for 6-(difluoromethyl)pyrimidine-4-carbaldehyde?
The canonical SMILES for 6-(difluoromethyl)pyrimidine-4-carbaldehyde is O=Cc1cc(C(F)F)ncn1.
What is the InChIKey of 6-(difluoromethyl)pyrimidine-4-carbaldehyde?
The InChIKey is BYTAFWANEQMLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F2N2O/c7-6(8)5-1-4(2-11)9-3-10-5/h1-3,6H.
What are the key properties of 6-(difluoromethyl)pyrimidine-4-carbaldehyde?
6-(difluoromethyl)pyrimidine-4-carbaldehyde has a molecular weight of 158.11 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)pyrimidine-4-carbaldehyde is sourced from PubChem (CID 138756293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).