2-[(2,4-difluorophenoxy)methyl]pyrimidine-5-carbaldehyde

C12H8F2N2O2 — CID 99976349

IUPAC2-[(2,4-difluorophenoxy)methyl]pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(COc2ccc(F)cc2F)nc1
InChIInChI=1S/C12H8F2N2O2/c13-9-1-2-11(10(14)3-9)18-7-12-15-4-8(6-17)5-16-12/h1-6H,7H2
InChIKeyDHDJHGSSIBJWNK-UHFFFAOYSA-N
MW250.20 g/mol
LogP2.15
Rot. Bonds4

About 2-[(2,4-difluorophenoxy)methyl]pyrimidine-5-carbaldehyde

2-[(2,4-difluorophenoxy)methyl]pyrimidine-5-carbaldehyde (PubChem CID 99976349) has the molecular formula C12H8F2N2O2 and a molecular weight of 250.20 g/mol. Its IUPAC name is 2-[(2,4-difluorophenoxy)methyl]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-[(2,4-difluorophenoxy)methyl]pyrimidine-5-carbaldehyde
PubChem CID99976349
Molecular FormulaC12H8F2N2O2
Molecular Weight250.20 g/mol
Exact Mass250.06
IUPAC Name2-[(2,4-difluorophenoxy)methyl]pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(COc2ccc(F)cc2F)nc1
InChIInChI=1S/C12H8F2N2O2/c13-9-1-2-11(10(14)3-9)18-7-12-15-4-8(6-17)5-16-12/h1-6H,7H2
InChIKeyDHDJHGSSIBJWNK-UHFFFAOYSA-N
XLogP2.15
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 52.15
H-Bond Donors ≤ 50
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 2-[(2,4-difluorophenoxy)methyl]pyrimidine-5-carbaldehyde?
The IUPAC name of 2-[(2,4-difluorophenoxy)methyl]pyrimidine-5-carbaldehyde (CID 99976349) is 2-[(2,4-difluorophenoxy)methyl]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-[(2,4-difluorophenoxy)methyl]pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-[(2,4-difluorophenoxy)methyl]pyrimidine-5-carbaldehyde is O=Cc1cnc(COc2ccc(F)cc2F)nc1.
What is the InChIKey of 2-[(2,4-difluorophenoxy)methyl]pyrimidine-5-carbaldehyde?
The InChIKey is DHDJHGSSIBJWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O2/c13-9-1-2-11(10(14)3-9)18-7-12-15-4-8(6-17)5-16-12/h1-6H,7H2.
What are the key properties of 2-[(2,4-difluorophenoxy)methyl]pyrimidine-5-carbaldehyde?
2-[(2,4-difluorophenoxy)methyl]pyrimidine-5-carbaldehyde has a molecular weight of 250.20 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenoxy)methyl]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 99976349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).