4-amino-6-[(3-fluorophenyl)methoxy]pyrimidine-5-carbaldehyde

C12H10FN3O2 — CID 87389801

IUPAC4-amino-6-[(3-fluorophenyl)methoxy]pyrimidine-5-carbaldehyde
SMILESNc1ncnc(OCc2cccc(F)c2)c1C=O
InChIInChI=1S/C12H10FN3O2/c13-9-3-1-2-8(4-9)6-18-12-10(5-17)11(14)15-7-16-12/h1-5,7H,6H2,(H2,14,15,16)
InChIKeyINSJEDWHXRGGRJ-UHFFFAOYSA-N
MW247.23 g/mol
LogP1.59
Rot. Bonds4

About 4-amino-6-[(3-fluorophenyl)methoxy]pyrimidine-5-carbaldehyde

4-amino-6-[(3-fluorophenyl)methoxy]pyrimidine-5-carbaldehyde (PubChem CID 87389801) has the molecular formula C12H10FN3O2 and a molecular weight of 247.23 g/mol. Its IUPAC name is 4-amino-6-[(3-fluorophenyl)methoxy]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-amino-6-[(3-fluorophenyl)methoxy]pyrimidine-5-carbaldehyde
PubChem CID87389801
Molecular FormulaC12H10FN3O2
Molecular Weight247.23 g/mol
Exact Mass247.08
IUPAC Name4-amino-6-[(3-fluorophenyl)methoxy]pyrimidine-5-carbaldehyde
SMILESNc1ncnc(OCc2cccc(F)c2)c1C=O
InChIInChI=1S/C12H10FN3O2/c13-9-3-1-2-8(4-9)6-18-12-10(5-17)11(14)15-7-16-12/h1-5,7H,6H2,(H2,14,15,16)
InChIKeyINSJEDWHXRGGRJ-UHFFFAOYSA-N
XLogP1.59
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 51.59
H-Bond Donors ≤ 51
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-[(3-fluorophenyl)methoxy]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-amino-6-[(3-fluorophenyl)methoxy]pyrimidine-5-carbaldehyde (CID 87389801) is 4-amino-6-[(3-fluorophenyl)methoxy]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-amino-6-[(3-fluorophenyl)methoxy]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-amino-6-[(3-fluorophenyl)methoxy]pyrimidine-5-carbaldehyde is Nc1ncnc(OCc2cccc(F)c2)c1C=O.
What is the InChIKey of 4-amino-6-[(3-fluorophenyl)methoxy]pyrimidine-5-carbaldehyde?
The InChIKey is INSJEDWHXRGGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O2/c13-9-3-1-2-8(4-9)6-18-12-10(5-17)11(14)15-7-16-12/h1-5,7H,6H2,(H2,14,15,16).
What are the key properties of 4-amino-6-[(3-fluorophenyl)methoxy]pyrimidine-5-carbaldehyde?
4-amino-6-[(3-fluorophenyl)methoxy]pyrimidine-5-carbaldehyde has a molecular weight of 247.23 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[(3-fluorophenyl)methoxy]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 87389801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).