4-(2-amino-6-methylpyrimidin-4-yl)-2,6-difluorobenzaldehyde

C12H9F2N3O — CID 58504494

IUPAC4-(2-amino-6-methylpyrimidin-4-yl)-2,6-difluorobenzaldehyde
SMILESCc1cc(-c2cc(F)c(C=O)c(F)c2)nc(N)n1
InChIInChI=1S/C12H9F2N3O/c1-6-2-11(17-12(15)16-6)7-3-9(13)8(5-18)10(14)4-7/h2-5H,1H3,(H2,15,16,17)
InChIKeyIJLZWNIEGBEUOE-UHFFFAOYSA-N
MW249.22 g/mol
LogP2.12
Rot. Bonds2

About 4-(2-amino-6-methylpyrimidin-4-yl)-2,6-difluorobenzaldehyde

4-(2-amino-6-methylpyrimidin-4-yl)-2,6-difluorobenzaldehyde (PubChem CID 58504494) has the molecular formula C12H9F2N3O and a molecular weight of 249.22 g/mol. Its IUPAC name is 4-(2-amino-6-methylpyrimidin-4-yl)-2,6-difluorobenzaldehyde.

Molecular Properties

Compound Name4-(2-amino-6-methylpyrimidin-4-yl)-2,6-difluorobenzaldehyde
PubChem CID58504494
Molecular FormulaC12H9F2N3O
Molecular Weight249.22 g/mol
Exact Mass249.07
IUPAC Name4-(2-amino-6-methylpyrimidin-4-yl)-2,6-difluorobenzaldehyde
SMILESCc1cc(-c2cc(F)c(C=O)c(F)c2)nc(N)n1
InChIInChI=1S/C12H9F2N3O/c1-6-2-11(17-12(15)16-6)7-3-9(13)8(5-18)10(14)4-7/h2-5H,1H3,(H2,15,16,17)
InChIKeyIJLZWNIEGBEUOE-UHFFFAOYSA-N
XLogP2.12
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-amino-6-methylpyrimidin-4-yl)-2,6-difluorobenzaldehyde?
The IUPAC name of 4-(2-amino-6-methylpyrimidin-4-yl)-2,6-difluorobenzaldehyde (CID 58504494) is 4-(2-amino-6-methylpyrimidin-4-yl)-2,6-difluorobenzaldehyde.
What is the SMILES notation for 4-(2-amino-6-methylpyrimidin-4-yl)-2,6-difluorobenzaldehyde?
The canonical SMILES for 4-(2-amino-6-methylpyrimidin-4-yl)-2,6-difluorobenzaldehyde is Cc1cc(-c2cc(F)c(C=O)c(F)c2)nc(N)n1.
What is the InChIKey of 4-(2-amino-6-methylpyrimidin-4-yl)-2,6-difluorobenzaldehyde?
The InChIKey is IJLZWNIEGBEUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O/c1-6-2-11(17-12(15)16-6)7-3-9(13)8(5-18)10(14)4-7/h2-5H,1H3,(H2,15,16,17).
What are the key properties of 4-(2-amino-6-methylpyrimidin-4-yl)-2,6-difluorobenzaldehyde?
4-(2-amino-6-methylpyrimidin-4-yl)-2,6-difluorobenzaldehyde has a molecular weight of 249.22 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-6-methylpyrimidin-4-yl)-2,6-difluorobenzaldehyde is sourced from PubChem (CID 58504494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).