2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]-N,N-dimethylpropanamide

C12H17N5O — CID 2909654

IUPAC2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]-N,N-dimethylpropanamide
SMILESCc1cc(C)nc(N(C#N)C(C)C(=O)N(C)C)n1
InChIInChI=1S/C12H17N5O/c1-8-6-9(2)15-12(14-8)17(7-13)10(3)11(18)16(4)5/h6,10H,1-5H3
InChIKeyZULIUEWWTHYCNQ-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.86
Rot. Bonds3

About 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]-N,N-dimethylpropanamide

2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]-N,N-dimethylpropanamide (PubChem CID 2909654) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]-N,N-dimethylpropanamide
PubChem CID2909654
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]-N,N-dimethylpropanamide
SMILESCc1cc(C)nc(N(C#N)C(C)C(=O)N(C)C)n1
InChIInChI=1S/C12H17N5O/c1-8-6-9(2)15-12(14-8)17(7-13)10(3)11(18)16(4)5/h6,10H,1-5H3
InChIKeyZULIUEWWTHYCNQ-UHFFFAOYSA-N
XLogP0.86
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]-N,N-dimethylpropanamide?
The IUPAC name of 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]-N,N-dimethylpropanamide (CID 2909654) is 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]-N,N-dimethylpropanamide.
What is the SMILES notation for 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]-N,N-dimethylpropanamide?
The canonical SMILES for 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]-N,N-dimethylpropanamide is Cc1cc(C)nc(N(C#N)C(C)C(=O)N(C)C)n1.
What is the InChIKey of 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]-N,N-dimethylpropanamide?
The InChIKey is ZULIUEWWTHYCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-8-6-9(2)15-12(14-8)17(7-13)10(3)11(18)16(4)5/h6,10H,1-5H3.
What are the key properties of 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]-N,N-dimethylpropanamide?
2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]-N,N-dimethylpropanamide has a molecular weight of 247.30 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 2909654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).