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

C12H12N4OS — CID 87198566

IUPAC4-amino-6-(2-methylsulfanylanilino)pyrimidine-5-carbaldehyde
SMILESCSc1ccccc1Nc1ncnc(N)c1C=O
InChIInChI=1S/C12H12N4OS/c1-18-10-5-3-2-4-9(10)16-12-8(6-17)11(13)14-7-15-12/h2-7H,1H3,(H3,13,14,15,16)
InChIKeyKRQYKJROWZUOFB-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.34
Rot. Bonds4

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

4-amino-6-(2-methylsulfanylanilino)pyrimidine-5-carbaldehyde (PubChem CID 87198566) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is 4-amino-6-(2-methylsulfanylanilino)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-amino-6-(2-methylsulfanylanilino)pyrimidine-5-carbaldehyde
PubChem CID87198566
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC Name4-amino-6-(2-methylsulfanylanilino)pyrimidine-5-carbaldehyde
SMILESCSc1ccccc1Nc1ncnc(N)c1C=O
InChIInChI=1S/C12H12N4OS/c1-18-10-5-3-2-4-9(10)16-12-8(6-17)11(13)14-7-15-12/h2-7H,1H3,(H3,13,14,15,16)
InChIKeyKRQYKJROWZUOFB-UHFFFAOYSA-N
XLogP2.34
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

US9868729, Example 245
CID 58014800
2-amino-N-(2-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 2808109
4-(4-Fluoroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 21956045
4-Amino-6-(3,4-difluoroanilino)pyrimidine-5-carbaldehyde
CID 87198639
4-Amino-6-(3-fluoro-4-methylanilino)pyrimidine-5-carbaldehyde
CID 87198672
4-Amino-6-(3-fluoroanilino)pyrimidine-5-carbaldehyde
CID 87198679
4-Amino-6-(4-fluoroanilino)pyrimidine-5-carbaldehyde
CID 87198695
4-Amino-6-(2,4-difluoroanilino)pyrimidine-5-carbaldehyde
CID 87198728
4-Amino-6-(2-fluoro-5-methylanilino)pyrimidine-5-carbaldehyde
CID 87198767
4-(4-Fluoroanilino)-2-(sulfanylmethyl)pyrimidine-5-carbaldehyde
CID 89266409
4-Anilino-6-phenylsulfanylpyrimidine-5-carbaldehyde
CID 135077479
4-(2-Fluoroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 28905542

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(2-methylsulfanylanilino)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-amino-6-(2-methylsulfanylanilino)pyrimidine-5-carbaldehyde (CID 87198566) is 4-amino-6-(2-methylsulfanylanilino)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-amino-6-(2-methylsulfanylanilino)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-amino-6-(2-methylsulfanylanilino)pyrimidine-5-carbaldehyde is CSc1ccccc1Nc1ncnc(N)c1C=O.
What is the InChIKey of 4-amino-6-(2-methylsulfanylanilino)pyrimidine-5-carbaldehyde?
The InChIKey is KRQYKJROWZUOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS/c1-18-10-5-3-2-4-9(10)16-12-8(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-methylsulfanylanilino)pyrimidine-5-carbaldehyde?
4-amino-6-(2-methylsulfanylanilino)pyrimidine-5-carbaldehyde has a molecular weight of 260.32 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(2-methylsulfanylanilino)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 87198566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).