4-amino-6-(2-fluoro-5-methylanilino)pyrimidine-5-carbaldehyde

C12H11FN4O — CID 87198767

IUPAC4-amino-6-(2-fluoro-5-methylanilino)pyrimidine-5-carbaldehyde
SMILESCc1ccc(F)c(Nc2ncnc(N)c2C=O)c1
InChIInChI=1S/C12H11FN4O/c1-7-2-3-9(13)10(4-7)17-12-8(5-18)11(14)15-6-16-12/h2-6H,1H3,(H3,14,15,16,17)
InChIKeyWOAWFFBYEQUXRM-UHFFFAOYSA-N
MW246.25 g/mol
LogP2.06
Rot. Bonds3

About 4-amino-6-(2-fluoro-5-methylanilino)pyrimidine-5-carbaldehyde

4-amino-6-(2-fluoro-5-methylanilino)pyrimidine-5-carbaldehyde (PubChem CID 87198767) has the molecular formula C12H11FN4O and a molecular weight of 246.25 g/mol. Its IUPAC name is 4-amino-6-(2-fluoro-5-methylanilino)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-amino-6-(2-fluoro-5-methylanilino)pyrimidine-5-carbaldehyde
PubChem CID87198767
Molecular FormulaC12H11FN4O
Molecular Weight246.25 g/mol
Exact Mass246.09
IUPAC Name4-amino-6-(2-fluoro-5-methylanilino)pyrimidine-5-carbaldehyde
SMILESCc1ccc(F)c(Nc2ncnc(N)c2C=O)c1
InChIInChI=1S/C12H11FN4O/c1-7-2-3-9(13)10(4-7)17-12-8(5-18)11(14)15-6-16-12/h2-6H,1H3,(H3,14,15,16,17)
InChIKeyWOAWFFBYEQUXRM-UHFFFAOYSA-N
XLogP2.06
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 52.06
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-fluoro-5-methylanilino)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-amino-6-(2-fluoro-5-methylanilino)pyrimidine-5-carbaldehyde (CID 87198767) is 4-amino-6-(2-fluoro-5-methylanilino)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-amino-6-(2-fluoro-5-methylanilino)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-amino-6-(2-fluoro-5-methylanilino)pyrimidine-5-carbaldehyde is Cc1ccc(F)c(Nc2ncnc(N)c2C=O)c1.
What is the InChIKey of 4-amino-6-(2-fluoro-5-methylanilino)pyrimidine-5-carbaldehyde?
The InChIKey is WOAWFFBYEQUXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O/c1-7-2-3-9(13)10(4-7)17-12-8(5-18)11(14)15-6-16-12/h2-6H,1H3,(H3,14,15,16,17).
What are the key properties of 4-amino-6-(2-fluoro-5-methylanilino)pyrimidine-5-carbaldehyde?
4-amino-6-(2-fluoro-5-methylanilino)pyrimidine-5-carbaldehyde has a molecular weight of 246.25 g/mol, XLogP of 2.06, 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-fluoro-5-methylanilino)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 87198767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).