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

C12H10ClFN4O — CID 58123149

IUPACN-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2nc(Cl)ncc2F)c1
InChIInChI=1S/C12H10ClFN4O/c1-7(19)16-8-3-2-4-9(5-8)17-11-10(14)6-15-12(13)18-11/h2-6H,1H3,(H,16,19)(H,15,17,18)
InChIKeyXOXPENKYLZGSRY-UHFFFAOYSA-N
MW280.69 g/mol
LogP2.97
Rot. Bonds3

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

N-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]acetamide (PubChem CID 58123149) has the molecular formula C12H10ClFN4O and a molecular weight of 280.69 g/mol. Its IUPAC name is N-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]acetamide
PubChem CID58123149
Molecular FormulaC12H10ClFN4O
Molecular Weight280.69 g/mol
Exact Mass280.05
IUPAC NameN-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2nc(Cl)ncc2F)c1
InChIInChI=1S/C12H10ClFN4O/c1-7(19)16-8-3-2-4-9(5-8)17-11-10(14)6-15-12(13)18-11/h2-6H,1H3,(H,16,19)(H,15,17,18)
InChIKeyXOXPENKYLZGSRY-UHFFFAOYSA-N
XLogP2.97
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.69
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]acetamide?
The IUPAC name of N-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]acetamide (CID 58123149) is N-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]acetamide?
The canonical SMILES for N-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2nc(Cl)ncc2F)c1.
What is the InChIKey of N-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]acetamide?
The InChIKey is XOXPENKYLZGSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN4O/c1-7(19)16-8-3-2-4-9(5-8)17-11-10(14)6-15-12(13)18-11/h2-6H,1H3,(H,16,19)(H,15,17,18).
What are the key properties of N-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]acetamide?
N-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]acetamide has a molecular weight of 280.69 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]acetamide is sourced from PubChem (CID 58123149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).