3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde

C14H13FN4O — CID 87314057

IUPAC3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde
SMILESO=Cc1cccc(Nc2ncc(F)c(NC3CC3)n2)c1
InChIInChI=1S/C14H13FN4O/c15-12-7-16-14(19-13(12)17-10-4-5-10)18-11-3-1-2-9(6-11)8-20/h1-3,6-8,10H,4-5H2,(H2,16,17,18,19)
InChIKeyXGLWRHRNJZLJLG-UHFFFAOYSA-N
MW272.28 g/mol
LogP2.75
Rot. Bonds5

About 3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde

3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde (PubChem CID 87314057) has the molecular formula C14H13FN4O and a molecular weight of 272.28 g/mol. Its IUPAC name is 3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde.

Molecular Properties

Compound Name3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde
PubChem CID87314057
Molecular FormulaC14H13FN4O
Molecular Weight272.28 g/mol
Exact Mass272.11
IUPAC Name3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde
SMILESO=Cc1cccc(Nc2ncc(F)c(NC3CC3)n2)c1
InChIInChI=1S/C14H13FN4O/c15-12-7-16-14(19-13(12)17-10-4-5-10)18-11-3-1-2-9(6-11)8-20/h1-3,6-8,10H,4-5H2,(H2,16,17,18,19)
InChIKeyXGLWRHRNJZLJLG-UHFFFAOYSA-N
XLogP2.75
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.75
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 3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde?
The IUPAC name of 3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde (CID 87314057) is 3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde.
What is the SMILES notation for 3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde?
The canonical SMILES for 3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde is O=Cc1cccc(Nc2ncc(F)c(NC3CC3)n2)c1.
What is the InChIKey of 3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde?
The InChIKey is XGLWRHRNJZLJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O/c15-12-7-16-14(19-13(12)17-10-4-5-10)18-11-3-1-2-9(6-11)8-20/h1-3,6-8,10H,4-5H2,(H2,16,17,18,19).
What are the key properties of 3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde?
3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde has a molecular weight of 272.28 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde is sourced from PubChem (CID 87314057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).