4-fluoro-2-(methylamino)-6-phenylpyrimidine-5-carbaldehyde

C12H10FN3O — CID 87578047

IUPAC4-fluoro-2-(methylamino)-6-phenylpyrimidine-5-carbaldehyde
SMILESCNc1nc(F)c(C=O)c(-c2ccccc2)n1
InChIInChI=1S/C12H10FN3O/c1-14-12-15-10(8-5-3-2-4-6-8)9(7-17)11(13)16-12/h2-7H,1H3,(H,14,15,16)
InChIKeyHIRUGQGSQCZLFE-UHFFFAOYSA-N
MW231.23 g/mol
LogP2.14
Rot. Bonds3

About 4-fluoro-2-(methylamino)-6-phenylpyrimidine-5-carbaldehyde

4-fluoro-2-(methylamino)-6-phenylpyrimidine-5-carbaldehyde (PubChem CID 87578047) has the molecular formula C12H10FN3O and a molecular weight of 231.23 g/mol. Its IUPAC name is 4-fluoro-2-(methylamino)-6-phenylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-fluoro-2-(methylamino)-6-phenylpyrimidine-5-carbaldehyde
PubChem CID87578047
Molecular FormulaC12H10FN3O
Molecular Weight231.23 g/mol
Exact Mass231.08
IUPAC Name4-fluoro-2-(methylamino)-6-phenylpyrimidine-5-carbaldehyde
SMILESCNc1nc(F)c(C=O)c(-c2ccccc2)n1
InChIInChI=1S/C12H10FN3O/c1-14-12-15-10(8-5-3-2-4-6-8)9(7-17)11(13)16-12/h2-7H,1H3,(H,14,15,16)
InChIKeyHIRUGQGSQCZLFE-UHFFFAOYSA-N
XLogP2.14
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 52.14
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-fluoro-2-(methylamino)-6-phenylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-fluoro-2-(methylamino)-6-phenylpyrimidine-5-carbaldehyde (CID 87578047) is 4-fluoro-2-(methylamino)-6-phenylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-fluoro-2-(methylamino)-6-phenylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-fluoro-2-(methylamino)-6-phenylpyrimidine-5-carbaldehyde is CNc1nc(F)c(C=O)c(-c2ccccc2)n1.
What is the InChIKey of 4-fluoro-2-(methylamino)-6-phenylpyrimidine-5-carbaldehyde?
The InChIKey is HIRUGQGSQCZLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O/c1-14-12-15-10(8-5-3-2-4-6-8)9(7-17)11(13)16-12/h2-7H,1H3,(H,14,15,16).
What are the key properties of 4-fluoro-2-(methylamino)-6-phenylpyrimidine-5-carbaldehyde?
4-fluoro-2-(methylamino)-6-phenylpyrimidine-5-carbaldehyde has a molecular weight of 231.23 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(methylamino)-6-phenylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 87578047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).