4-chloro-6-[(2-methyl-2-thiophen-2-ylpropyl)amino]pyrimidine-5-carbaldehyde

C13H14ClN3OS — CID 80527583

IUPAC4-chloro-6-[(2-methyl-2-thiophen-2-ylpropyl)amino]pyrimidine-5-carbaldehyde
SMILESCC(C)(CNc1ncnc(Cl)c1C=O)c1cccs1
InChIInChI=1S/C13H14ClN3OS/c1-13(2,10-4-3-5-19-10)7-15-12-9(6-18)11(14)16-8-17-12/h3-6,8H,7H2,1-2H3,(H,15,16,17)
InChIKeyWNNQYALNQMYPKG-UHFFFAOYSA-N
MW295.80 g/mol
LogP3.39
Rot. Bonds5

About 4-chloro-6-[(2-methyl-2-thiophen-2-ylpropyl)amino]pyrimidine-5-carbaldehyde

4-chloro-6-[(2-methyl-2-thiophen-2-ylpropyl)amino]pyrimidine-5-carbaldehyde (PubChem CID 80527583) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is 4-chloro-6-[(2-methyl-2-thiophen-2-ylpropyl)amino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[(2-methyl-2-thiophen-2-ylpropyl)amino]pyrimidine-5-carbaldehyde
PubChem CID80527583
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC Name4-chloro-6-[(2-methyl-2-thiophen-2-ylpropyl)amino]pyrimidine-5-carbaldehyde
SMILESCC(C)(CNc1ncnc(Cl)c1C=O)c1cccs1
InChIInChI=1S/C13H14ClN3OS/c1-13(2,10-4-3-5-19-10)7-15-12-9(6-18)11(14)16-8-17-12/h3-6,8H,7H2,1-2H3,(H,15,16,17)
InChIKeyWNNQYALNQMYPKG-UHFFFAOYSA-N
XLogP3.39
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-N-(2-methyl-2-thiophen-2-ylpropyl)pyrimidine-4,5-diamine
CID 80527084
4-chloro-6-[(2-methyl-2-phenylpropyl)amino]pyrimidine-5-carbaldehyde
CID 106193197
N-(2-methyl-2-thiophen-2-ylpropyl)thieno[3,2-d]pyrimidin-4-amine
CID 78962884
4-chloro-6-[(2-hydroxy-2-methylbutyl)amino]pyrimidine-5-carbaldehyde
CID 66367585
4-chloro-6-(1-thiophen-2-ylethylamino)pyrimidine-5-carbaldehyde
CID 66368789
6-N-methyl-4-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 78963058
4-N-(2-methyl-2-thiophen-2-ylpropyl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 80851821
5-chloro-4-N-(2-methyl-2-thiophen-2-ylpropyl)pyrimidine-2,4-diamine
CID 80851975
5-chloro-6-[(2-methyl-2-thiophen-2-ylpropyl)amino]pyridine-3-carboxylic acid
CID 80528307
1-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 78962999
3-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)pyridin-2-amine
CID 80528214
6-chloro-5-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)-2-propan-2-ylpyrimidin-4-amine
CID 80970400

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(2-methyl-2-thiophen-2-ylpropyl)amino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[(2-methyl-2-thiophen-2-ylpropyl)amino]pyrimidine-5-carbaldehyde (CID 80527583) is 4-chloro-6-[(2-methyl-2-thiophen-2-ylpropyl)amino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[(2-methyl-2-thiophen-2-ylpropyl)amino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[(2-methyl-2-thiophen-2-ylpropyl)amino]pyrimidine-5-carbaldehyde is CC(C)(CNc1ncnc(Cl)c1C=O)c1cccs1.
What is the InChIKey of 4-chloro-6-[(2-methyl-2-thiophen-2-ylpropyl)amino]pyrimidine-5-carbaldehyde?
The InChIKey is WNNQYALNQMYPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-13(2,10-4-3-5-19-10)7-15-12-9(6-18)11(14)16-8-17-12/h3-6,8H,7H2,1-2H3,(H,15,16,17).
What are the key properties of 4-chloro-6-[(2-methyl-2-thiophen-2-ylpropyl)amino]pyrimidine-5-carbaldehyde?
4-chloro-6-[(2-methyl-2-thiophen-2-ylpropyl)amino]pyrimidine-5-carbaldehyde has a molecular weight of 295.80 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(2-methyl-2-thiophen-2-ylpropyl)amino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 80527583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).