3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-propan-2-ylpyridin-2-one

C12H12ClFN4O — CID 90225304

IUPAC3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-propan-2-ylpyridin-2-one
SMILESCC(C)n1cccc(Nc2nc(Cl)ncc2F)c1=O
InChIInChI=1S/C12H12ClFN4O/c1-7(2)18-5-3-4-9(11(18)19)16-10-8(14)6-15-12(13)17-10/h3-7H,1-2H3,(H,15,16,17)
InChIKeyFFKRDMXDWJHIOH-UHFFFAOYSA-N
MW282.71 g/mol
LogP2.76
Rot. Bonds3

About 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-propan-2-ylpyridin-2-one

3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-propan-2-ylpyridin-2-one (PubChem CID 90225304) has the molecular formula C12H12ClFN4O and a molecular weight of 282.71 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-propan-2-ylpyridin-2-one.

Molecular Properties

Compound Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-propan-2-ylpyridin-2-one
PubChem CID90225304
Molecular FormulaC12H12ClFN4O
Molecular Weight282.71 g/mol
Exact Mass282.07
IUPAC Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-propan-2-ylpyridin-2-one
SMILESCC(C)n1cccc(Nc2nc(Cl)ncc2F)c1=O
InChIInChI=1S/C12H12ClFN4O/c1-7(2)18-5-3-4-9(11(18)19)16-10-8(14)6-15-12(13)17-10/h3-7H,1-2H3,(H,15,16,17)
InChIKeyFFKRDMXDWJHIOH-UHFFFAOYSA-N
XLogP2.76
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.71
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-propan-2-ylpyridin-2-one?
The IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-propan-2-ylpyridin-2-one (CID 90225304) is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-propan-2-ylpyridin-2-one.
What is the SMILES notation for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-propan-2-ylpyridin-2-one?
The canonical SMILES for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-propan-2-ylpyridin-2-one is CC(C)n1cccc(Nc2nc(Cl)ncc2F)c1=O.
What is the InChIKey of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-propan-2-ylpyridin-2-one?
The InChIKey is FFKRDMXDWJHIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4O/c1-7(2)18-5-3-4-9(11(18)19)16-10-8(14)6-15-12(13)17-10/h3-7H,1-2H3,(H,15,16,17).
What are the key properties of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-propan-2-ylpyridin-2-one?
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-propan-2-ylpyridin-2-one has a molecular weight of 282.71 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-propan-2-ylpyridin-2-one is sourced from PubChem (CID 90225304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).