4-chloro-2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde

C13H9ClF3N3O — CID 80725954

IUPAC4-chloro-2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C13H9ClF3N3O/c1-7-18-11(14)10(6-21)12(19-7)20-9-4-2-8(3-5-9)13(15,16)17/h2-6H,1H3,(H,18,19,20)
InChIKeyOPWFYXOZEDQNKR-UHFFFAOYSA-N
MW315.68 g/mol
LogP4.01
Rot. Bonds3

About 4-chloro-2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde

4-chloro-2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde (PubChem CID 80725954) has the molecular formula C13H9ClF3N3O and a molecular weight of 315.68 g/mol. Its IUPAC name is 4-chloro-2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde
PubChem CID80725954
Molecular FormulaC13H9ClF3N3O
Molecular Weight315.68 g/mol
Exact Mass315.04
IUPAC Name4-chloro-2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C13H9ClF3N3O/c1-7-18-11(14)10(6-21)12(19-7)20-9-4-2-8(3-5-9)13(15,16)17/h2-6H,1H3,(H,18,19,20)
InChIKeyOPWFYXOZEDQNKR-UHFFFAOYSA-N
XLogP4.01
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.68
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde (CID 80725954) is 4-chloro-2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 4-chloro-2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde?
The InChIKey is OPWFYXOZEDQNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3O/c1-7-18-11(14)10(6-21)12(19-7)20-9-4-2-8(3-5-9)13(15,16)17/h2-6H,1H3,(H,18,19,20).
What are the key properties of 4-chloro-2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde?
4-chloro-2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde has a molecular weight of 315.68 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 80725954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).