2-amino-4-chloro-6-(N,2-dimethylanilino)pyrimidine-5-carbaldehyde

C13H13ClN4O — CID 91072545

IUPAC2-amino-4-chloro-6-(N,2-dimethylanilino)pyrimidine-5-carbaldehyde
SMILESCc1ccccc1N(C)c1nc(N)nc(Cl)c1C=O
InChIInChI=1S/C13H13ClN4O/c1-8-5-3-4-6-10(8)18(2)12-9(7-19)11(14)16-13(15)17-12/h3-7H,1-2H3,(H2,15,16,17)
InChIKeyHUOZNEQSWUSYOX-UHFFFAOYSA-N
MW276.73 g/mol
LogP2.60
Rot. Bonds3

About 2-amino-4-chloro-6-(N,2-dimethylanilino)pyrimidine-5-carbaldehyde

2-amino-4-chloro-6-(N,2-dimethylanilino)pyrimidine-5-carbaldehyde (PubChem CID 91072545) has the molecular formula C13H13ClN4O and a molecular weight of 276.73 g/mol. Its IUPAC name is 2-amino-4-chloro-6-(N,2-dimethylanilino)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-amino-4-chloro-6-(N,2-dimethylanilino)pyrimidine-5-carbaldehyde
PubChem CID91072545
Molecular FormulaC13H13ClN4O
Molecular Weight276.73 g/mol
Exact Mass276.08
IUPAC Name2-amino-4-chloro-6-(N,2-dimethylanilino)pyrimidine-5-carbaldehyde
SMILESCc1ccccc1N(C)c1nc(N)nc(Cl)c1C=O
InChIInChI=1S/C13H13ClN4O/c1-8-5-3-4-6-10(8)18(2)12-9(7-19)11(14)16-13(15)17-12/h3-7H,1-2H3,(H2,15,16,17)
InChIKeyHUOZNEQSWUSYOX-UHFFFAOYSA-N
XLogP2.60
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.73
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-6-(N,2-dimethylanilino)pyrimidine-5-carbaldehyde?
The IUPAC name of 2-amino-4-chloro-6-(N,2-dimethylanilino)pyrimidine-5-carbaldehyde (CID 91072545) is 2-amino-4-chloro-6-(N,2-dimethylanilino)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-amino-4-chloro-6-(N,2-dimethylanilino)pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-amino-4-chloro-6-(N,2-dimethylanilino)pyrimidine-5-carbaldehyde is Cc1ccccc1N(C)c1nc(N)nc(Cl)c1C=O.
What is the InChIKey of 2-amino-4-chloro-6-(N,2-dimethylanilino)pyrimidine-5-carbaldehyde?
The InChIKey is HUOZNEQSWUSYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O/c1-8-5-3-4-6-10(8)18(2)12-9(7-19)11(14)16-13(15)17-12/h3-7H,1-2H3,(H2,15,16,17).
What are the key properties of 2-amino-4-chloro-6-(N,2-dimethylanilino)pyrimidine-5-carbaldehyde?
2-amino-4-chloro-6-(N,2-dimethylanilino)pyrimidine-5-carbaldehyde has a molecular weight of 276.73 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-6-(N,2-dimethylanilino)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 91072545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).