5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one

C11H6ClFN4O2 — CID 58071414

IUPAC5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(Nc3nc(Cl)ncc3F)ccc2o1
InChIInChI=1S/C11H6ClFN4O2/c12-10-14-4-6(13)9(17-10)15-5-1-2-8-7(3-5)16-11(18)19-8/h1-4H,(H,16,18)(H,14,15,17)
InChIKeyISJDONCJPCMLSU-UHFFFAOYSA-N
MW280.65 g/mol
LogP2.45
Rot. Bonds2

About 5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one

5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one (PubChem CID 58071414) has the molecular formula C11H6ClFN4O2 and a molecular weight of 280.65 g/mol. Its IUPAC name is 5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one
PubChem CID58071414
Molecular FormulaC11H6ClFN4O2
Molecular Weight280.65 g/mol
Exact Mass280.02
IUPAC Name5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(Nc3nc(Cl)ncc3F)ccc2o1
InChIInChI=1S/C11H6ClFN4O2/c12-10-14-4-6(13)9(17-10)15-5-1-2-8-7(3-5)16-11(18)19-8/h1-4H,(H,16,18)(H,14,15,17)
InChIKeyISJDONCJPCMLSU-UHFFFAOYSA-N
XLogP2.45
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.65
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one (CID 58071414) is 5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(Nc3nc(Cl)ncc3F)ccc2o1.
What is the InChIKey of 5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is ISJDONCJPCMLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClFN4O2/c12-10-14-4-6(13)9(17-10)15-5-1-2-8-7(3-5)16-11(18)19-8/h1-4H,(H,16,18)(H,14,15,17).
What are the key properties of 5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one?
5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 280.65 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 58071414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).