6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one

C19H13BrF2N4O2 — CID 135381878

IUPAC6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(-c3cc(NCCc4c(F)cc(Br)cc4F)ncn3)cc2o1
InChIInChI=1S/C19H13BrF2N4O2/c20-11-6-13(21)12(14(22)7-11)3-4-23-18-8-16(24-9-25-18)10-1-2-15-17(5-10)28-19(27)26-15/h1-2,5-9H,3-4H2,(H,26,27)(H,23,24,25)
InChIKeyBXBYTCWXAGPUMN-UHFFFAOYSA-N
MW447.24 g/mol
LogP4.27
Rot. Bonds5

About 6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one

6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 135381878) has the molecular formula C19H13BrF2N4O2 and a molecular weight of 447.24 g/mol. Its IUPAC name is 6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
PubChem CID135381878
Molecular FormulaC19H13BrF2N4O2
Molecular Weight447.24 g/mol
Exact Mass446.02
IUPAC Name6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(-c3cc(NCCc4c(F)cc(Br)cc4F)ncn3)cc2o1
InChIInChI=1S/C19H13BrF2N4O2/c20-11-6-13(21)12(14(22)7-11)3-4-23-18-8-16(24-9-25-18)10-1-2-15-17(5-10)28-19(27)26-15/h1-2,5-9H,3-4H2,(H,26,27)(H,23,24,25)
InChIKeyBXBYTCWXAGPUMN-UHFFFAOYSA-N
XLogP4.27
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.24
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one 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 6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one (CID 135381878) is 6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(-c3cc(NCCc4c(F)cc(Br)cc4F)ncn3)cc2o1.
What is the InChIKey of 6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is BXBYTCWXAGPUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF2N4O2/c20-11-6-13(21)12(14(22)7-11)3-4-23-18-8-16(24-9-25-18)10-1-2-15-17(5-10)28-19(27)26-15/h1-2,5-9H,3-4H2,(H,26,27)(H,23,24,25).
What are the key properties of 6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one?
6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 447.24 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[2-(4-bromo-2,6-difluorophenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 135381878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).