2-amino-6-(2,4-dimethylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbaldehyde

C13H13N3OS — CID 59519212

IUPAC2-amino-6-(2,4-dimethylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbaldehyde
SMILESCc1ccc(-c2[nH]c(N)nc(=S)c2C=O)c(C)c1
InChIInChI=1S/C13H13N3OS/c1-7-3-4-9(8(2)5-7)11-10(6-17)12(18)16-13(14)15-11/h3-6H,1-2H3,(H3,14,15,16,18)
InChIKeyQKUFXQOSRCUYKI-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.82
Rot. Bonds2

About 2-amino-6-(2,4-dimethylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbaldehyde

2-amino-6-(2,4-dimethylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbaldehyde (PubChem CID 59519212) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-amino-6-(2,4-dimethylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-amino-6-(2,4-dimethylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbaldehyde
PubChem CID59519212
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name2-amino-6-(2,4-dimethylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbaldehyde
SMILESCc1ccc(-c2[nH]c(N)nc(=S)c2C=O)c(C)c1
InChIInChI=1S/C13H13N3OS/c1-7-3-4-9(8(2)5-7)11-10(6-17)12(18)16-13(14)15-11/h3-6H,1-2H3,(H3,14,15,16,18)
InChIKeyQKUFXQOSRCUYKI-UHFFFAOYSA-N
XLogP2.82
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(2,4-dimethylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbaldehyde?
The IUPAC name of 2-amino-6-(2,4-dimethylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbaldehyde (CID 59519212) is 2-amino-6-(2,4-dimethylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-amino-6-(2,4-dimethylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-amino-6-(2,4-dimethylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbaldehyde is Cc1ccc(-c2[nH]c(N)nc(=S)c2C=O)c(C)c1.
What is the InChIKey of 2-amino-6-(2,4-dimethylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbaldehyde?
The InChIKey is QKUFXQOSRCUYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-7-3-4-9(8(2)5-7)11-10(6-17)12(18)16-13(14)15-11/h3-6H,1-2H3,(H3,14,15,16,18).
What are the key properties of 2-amino-6-(2,4-dimethylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbaldehyde?
2-amino-6-(2,4-dimethylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbaldehyde has a molecular weight of 259.33 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2,4-dimethylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbaldehyde is sourced from PubChem (CID 59519212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).