4-(4-fluoroanilino)-2-(sulfanylmethyl)pyrimidine-5-carbaldehyde

C12H10FN3OS — CID 89266409

IUPAC4-(4-fluoroanilino)-2-(sulfanylmethyl)pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(CS)nc1Nc1ccc(F)cc1
InChIInChI=1S/C12H10FN3OS/c13-9-1-3-10(4-2-9)15-12-8(6-17)5-14-11(7-18)16-12/h1-6,18H,7H2,(H,14,15,16)
InChIKeyAILSSOHJDUVWGE-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.60
Rot. Bonds4

About 4-(4-fluoroanilino)-2-(sulfanylmethyl)pyrimidine-5-carbaldehyde

4-(4-fluoroanilino)-2-(sulfanylmethyl)pyrimidine-5-carbaldehyde (PubChem CID 89266409) has the molecular formula C12H10FN3OS and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-(4-fluoroanilino)-2-(sulfanylmethyl)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-(4-fluoroanilino)-2-(sulfanylmethyl)pyrimidine-5-carbaldehyde
PubChem CID89266409
Molecular FormulaC12H10FN3OS
Molecular Weight263.30 g/mol
Exact Mass263.05
IUPAC Name4-(4-fluoroanilino)-2-(sulfanylmethyl)pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(CS)nc1Nc1ccc(F)cc1
InChIInChI=1S/C12H10FN3OS/c13-9-1-3-10(4-2-9)15-12-8(6-17)5-14-11(7-18)16-12/h1-6,18H,7H2,(H,14,15,16)
InChIKeyAILSSOHJDUVWGE-UHFFFAOYSA-N
XLogP2.60
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoroanilino)-2-(sulfanylmethyl)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-(4-fluoroanilino)-2-(sulfanylmethyl)pyrimidine-5-carbaldehyde (CID 89266409) is 4-(4-fluoroanilino)-2-(sulfanylmethyl)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-(4-fluoroanilino)-2-(sulfanylmethyl)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-(4-fluoroanilino)-2-(sulfanylmethyl)pyrimidine-5-carbaldehyde is O=Cc1cnc(CS)nc1Nc1ccc(F)cc1.
What is the InChIKey of 4-(4-fluoroanilino)-2-(sulfanylmethyl)pyrimidine-5-carbaldehyde?
The InChIKey is AILSSOHJDUVWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3OS/c13-9-1-3-10(4-2-9)15-12-8(6-17)5-14-11(7-18)16-12/h1-6,18H,7H2,(H,14,15,16).
What are the key properties of 4-(4-fluoroanilino)-2-(sulfanylmethyl)pyrimidine-5-carbaldehyde?
4-(4-fluoroanilino)-2-(sulfanylmethyl)pyrimidine-5-carbaldehyde has a molecular weight of 263.30 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoroanilino)-2-(sulfanylmethyl)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 89266409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).