4-amino-6-(2-methylanilino)pyrimidine-5-carbaldehyde

C12H12N4O — CID 123774955

IUPAC4-amino-6-(2-methylanilino)pyrimidine-5-carbaldehyde
SMILESCc1ccccc1Nc1ncnc(N)c1C=O
InChIInChI=1S/C12H12N4O/c1-8-4-2-3-5-10(8)16-12-9(6-17)11(13)14-7-15-12/h2-7H,1H3,(H3,13,14,15,16)
InChIKeyBCCOCFXCIPBQAM-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.92
Rot. Bonds3

About 4-amino-6-(2-methylanilino)pyrimidine-5-carbaldehyde

4-amino-6-(2-methylanilino)pyrimidine-5-carbaldehyde (PubChem CID 123774955) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 4-amino-6-(2-methylanilino)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-amino-6-(2-methylanilino)pyrimidine-5-carbaldehyde
PubChem CID123774955
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name4-amino-6-(2-methylanilino)pyrimidine-5-carbaldehyde
SMILESCc1ccccc1Nc1ncnc(N)c1C=O
InChIInChI=1S/C12H12N4O/c1-8-4-2-3-5-10(8)16-12-9(6-17)11(13)14-7-15-12/h2-7H,1H3,(H3,13,14,15,16)
InChIKeyBCCOCFXCIPBQAM-UHFFFAOYSA-N
XLogP1.92
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-amino-6-(2-methylsulfanylanilino)pyrimidine-5-carbaldehyde
CID 87198566
4-amino-6-(2-fluoro-5-methylanilino)pyrimidine-5-carbaldehyde
CID 87198767
4-N-(2-methylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 80754772
4-N-(3,5-dimethylphenyl)-6-N-(2-methylphenyl)pyrimidine-4,5,6-triamine
CID 22540987
4-N-(2-methylphenyl)-6-(2-phenylhydrazinyl)pyrimidine-4,5-diamine
CID 19144322
2-N-(2-methylphenyl)pyridine-2,3-diamine
CID 13143782
4-N-(2,3-dimethylphenyl)pyrimidine-4,5,6-triamine
CID 19137100
6-chloro-5-methyl-N-(2-methylphenyl)pyrimidin-4-amine
CID 63734039
4-N,4-N-diethyl-6-N-(2-methylphenyl)pyrimidine-4,5,6-triamine
CID 19136767
ethyl 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 19147874
4-N-(2-chloro-3-methylphenyl)-5-methylpyrimidine-4,6-diamine
CID 114250669
5,6-dimethyl-N-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 54139219

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(2-methylanilino)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-amino-6-(2-methylanilino)pyrimidine-5-carbaldehyde (CID 123774955) is 4-amino-6-(2-methylanilino)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-amino-6-(2-methylanilino)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-amino-6-(2-methylanilino)pyrimidine-5-carbaldehyde is Cc1ccccc1Nc1ncnc(N)c1C=O.
What is the InChIKey of 4-amino-6-(2-methylanilino)pyrimidine-5-carbaldehyde?
The InChIKey is BCCOCFXCIPBQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-8-4-2-3-5-10(8)16-12-9(6-17)11(13)14-7-15-12/h2-7H,1H3,(H3,13,14,15,16).
What are the key properties of 4-amino-6-(2-methylanilino)pyrimidine-5-carbaldehyde?
4-amino-6-(2-methylanilino)pyrimidine-5-carbaldehyde has a molecular weight of 228.25 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(2-methylanilino)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 123774955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).