2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N,N-dimethylpropanamide

C9H12ClFN4O — CID 79080526

IUPAC2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N,N-dimethylpropanamide
SMILESCC(Nc1nc(Cl)ncc1F)C(=O)N(C)C
InChIInChI=1S/C9H12ClFN4O/c1-5(8(16)15(2)3)13-7-6(11)4-12-9(10)14-7/h4-5H,1-3H3,(H,12,13,14)
InChIKeyMZONZVNKBUCFOL-UHFFFAOYSA-N
MW246.67 g/mol
LogP1.16
Rot. Bonds3

About 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N,N-dimethylpropanamide

2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N,N-dimethylpropanamide (PubChem CID 79080526) has the molecular formula C9H12ClFN4O and a molecular weight of 246.67 g/mol. Its IUPAC name is 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N,N-dimethylpropanamide
PubChem CID79080526
Molecular FormulaC9H12ClFN4O
Molecular Weight246.67 g/mol
Exact Mass246.07
IUPAC Name2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N,N-dimethylpropanamide
SMILESCC(Nc1nc(Cl)ncc1F)C(=O)N(C)C
InChIInChI=1S/C9H12ClFN4O/c1-5(8(16)15(2)3)13-7-6(11)4-12-9(10)14-7/h4-5H,1-3H3,(H,12,13,14)
InChIKeyMZONZVNKBUCFOL-UHFFFAOYSA-N
XLogP1.16
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.67
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N,N-dimethylpropanamide?
The IUPAC name of 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N,N-dimethylpropanamide (CID 79080526) is 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N,N-dimethylpropanamide.
What is the SMILES notation for 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N,N-dimethylpropanamide?
The canonical SMILES for 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N,N-dimethylpropanamide is CC(Nc1nc(Cl)ncc1F)C(=O)N(C)C.
What is the InChIKey of 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N,N-dimethylpropanamide?
The InChIKey is MZONZVNKBUCFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClFN4O/c1-5(8(16)15(2)3)13-7-6(11)4-12-9(10)14-7/h4-5H,1-3H3,(H,12,13,14).
What are the key properties of 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N,N-dimethylpropanamide?
2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N,N-dimethylpropanamide has a molecular weight of 246.67 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 79080526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).