4-amino-6-(2,4-difluoroanilino)pyrimidine-5-carbaldehyde

C11H8F2N4O — CID 87198728

IUPAC4-amino-6-(2,4-difluoroanilino)pyrimidine-5-carbaldehyde
SMILESNc1ncnc(Nc2ccc(F)cc2F)c1C=O
InChIInChI=1S/C11H8F2N4O/c12-6-1-2-9(8(13)3-6)17-11-7(4-18)10(14)15-5-16-11/h1-5H,(H3,14,15,16,17)
InChIKeyUKTXVPCKDBJPJH-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.89
Rot. Bonds3

About 4-amino-6-(2,4-difluoroanilino)pyrimidine-5-carbaldehyde

4-amino-6-(2,4-difluoroanilino)pyrimidine-5-carbaldehyde (PubChem CID 87198728) has the molecular formula C11H8F2N4O and a molecular weight of 250.21 g/mol. Its IUPAC name is 4-amino-6-(2,4-difluoroanilino)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-amino-6-(2,4-difluoroanilino)pyrimidine-5-carbaldehyde
PubChem CID87198728
Molecular FormulaC11H8F2N4O
Molecular Weight250.21 g/mol
Exact Mass250.07
IUPAC Name4-amino-6-(2,4-difluoroanilino)pyrimidine-5-carbaldehyde
SMILESNc1ncnc(Nc2ccc(F)cc2F)c1C=O
InChIInChI=1S/C11H8F2N4O/c12-6-1-2-9(8(13)3-6)17-11-7(4-18)10(14)15-5-16-11/h1-5H,(H3,14,15,16,17)
InChIKeyUKTXVPCKDBJPJH-UHFFFAOYSA-N
XLogP1.89
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-amino-6-(2,4-difluoroanilino)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-amino-6-(2,4-difluoroanilino)pyrimidine-5-carbaldehyde (CID 87198728) is 4-amino-6-(2,4-difluoroanilino)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-amino-6-(2,4-difluoroanilino)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-amino-6-(2,4-difluoroanilino)pyrimidine-5-carbaldehyde is Nc1ncnc(Nc2ccc(F)cc2F)c1C=O.
What is the InChIKey of 4-amino-6-(2,4-difluoroanilino)pyrimidine-5-carbaldehyde?
The InChIKey is UKTXVPCKDBJPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N4O/c12-6-1-2-9(8(13)3-6)17-11-7(4-18)10(14)15-5-16-11/h1-5H,(H3,14,15,16,17).
What are the key properties of 4-amino-6-(2,4-difluoroanilino)pyrimidine-5-carbaldehyde?
4-amino-6-(2,4-difluoroanilino)pyrimidine-5-carbaldehyde has a molecular weight of 250.21 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(2,4-difluoroanilino)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 87198728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).