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

C9H12ClFN4O — CID 79081259

IUPAC2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)Nc1nc(Cl)ncc1F
InChIInChI=1S/C9H12ClFN4O/c1-3-12-8(16)5(2)14-7-6(11)4-13-9(10)15-7/h4-5H,3H2,1-2H3,(H,12,16)(H,13,14,15)
InChIKeyHMQZSNPMRRUCJL-UHFFFAOYSA-N
MW246.67 g/mol
LogP1.21
Rot. Bonds4

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

2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-ethylpropanamide (PubChem CID 79081259) 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-ethylpropanamide.

Molecular Properties

Compound Name2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-ethylpropanamide
PubChem CID79081259
Molecular FormulaC9H12ClFN4O
Molecular Weight246.67 g/mol
Exact Mass246.07
IUPAC Name2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)Nc1nc(Cl)ncc1F
InChIInChI=1S/C9H12ClFN4O/c1-3-12-8(16)5(2)14-7-6(11)4-13-9(10)15-7/h4-5H,3H2,1-2H3,(H,12,16)(H,13,14,15)
InChIKeyHMQZSNPMRRUCJL-UHFFFAOYSA-N
XLogP1.21
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.67
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-ethylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-ethylpropanamide?
The IUPAC name of 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-ethylpropanamide (CID 79081259) is 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-ethylpropanamide?
The canonical SMILES for 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-ethylpropanamide is CCNC(=O)C(C)Nc1nc(Cl)ncc1F.
What is the InChIKey of 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-ethylpropanamide?
The InChIKey is HMQZSNPMRRUCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClFN4O/c1-3-12-8(16)5(2)14-7-6(11)4-13-9(10)15-7/h4-5H,3H2,1-2H3,(H,12,16)(H,13,14,15).
What are the key properties of 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-ethylpropanamide?
2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-ethylpropanamide has a molecular weight of 246.67 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 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-ethylpropanamide is sourced from PubChem (CID 79081259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).