3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-methylpropanamide

C8H10ClFN4O — CID 79080904

IUPAC3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-methylpropanamide
SMILESCNC(=O)CCNc1nc(Cl)ncc1F
InChIInChI=1S/C8H10ClFN4O/c1-11-6(15)2-3-12-7-5(10)4-13-8(9)14-7/h4H,2-3H2,1H3,(H,11,15)(H,12,13,14)
InChIKeyLAPQHGHBVUUWLQ-UHFFFAOYSA-N
MW232.65 g/mol
LogP0.82
Rot. Bonds4

About 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-methylpropanamide

3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-methylpropanamide (PubChem CID 79080904) has the molecular formula C8H10ClFN4O and a molecular weight of 232.65 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-methylpropanamide.

Molecular Properties

Compound Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-methylpropanamide
PubChem CID79080904
Molecular FormulaC8H10ClFN4O
Molecular Weight232.65 g/mol
Exact Mass232.05
IUPAC Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-methylpropanamide
SMILESCNC(=O)CCNc1nc(Cl)ncc1F
InChIInChI=1S/C8H10ClFN4O/c1-11-6(15)2-3-12-7-5(10)4-13-8(9)14-7/h4H,2-3H2,1H3,(H,11,15)(H,12,13,14)
InChIKeyLAPQHGHBVUUWLQ-UHFFFAOYSA-N
XLogP0.82
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.65
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-methylpropanamide?
The IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-methylpropanamide (CID 79080904) is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-methylpropanamide.
What is the SMILES notation for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-methylpropanamide?
The canonical SMILES for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-methylpropanamide is CNC(=O)CCNc1nc(Cl)ncc1F.
What is the InChIKey of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-methylpropanamide?
The InChIKey is LAPQHGHBVUUWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClFN4O/c1-11-6(15)2-3-12-7-5(10)4-13-8(9)14-7/h4H,2-3H2,1H3,(H,11,15)(H,12,13,14).
What are the key properties of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-methylpropanamide?
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-methylpropanamide has a molecular weight of 232.65 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-methylpropanamide is sourced from PubChem (CID 79080904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).