6-[[4-[2-(4-bromo-2-fluorophenyl)ethyl]-5-fluoropyrimidin-2-yl]amino]-3H-1,3-benzoxazol-2-one

C19H13BrF2N4O2 — CID 66764712

IUPAC6-[[4-[2-(4-bromo-2-fluorophenyl)ethyl]-5-fluoropyrimidin-2-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(Nc3ncc(F)c(CCc4ccc(Br)cc4F)n3)cc2o1
InChIInChI=1S/C19H13BrF2N4O2/c20-11-3-1-10(13(21)7-11)2-5-15-14(22)9-23-18(25-15)24-12-4-6-16-17(8-12)28-19(27)26-16/h1,3-4,6-9H,2,5H2,(H,26,27)(H,23,24,25)
InChIKeyLRHBEYGTWREHRX-UHFFFAOYSA-N
MW447.24 g/mol
LogP4.48
Rot. Bonds5

About 6-[[4-[2-(4-bromo-2-fluorophenyl)ethyl]-5-fluoropyrimidin-2-yl]amino]-3H-1,3-benzoxazol-2-one

6-[[4-[2-(4-bromo-2-fluorophenyl)ethyl]-5-fluoropyrimidin-2-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 66764712) has the molecular formula C19H13BrF2N4O2 and a molecular weight of 447.24 g/mol. Its IUPAC name is 6-[[4-[2-(4-bromo-2-fluorophenyl)ethyl]-5-fluoropyrimidin-2-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[[4-[2-(4-bromo-2-fluorophenyl)ethyl]-5-fluoropyrimidin-2-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID66764712
Molecular FormulaC19H13BrF2N4O2
Molecular Weight447.24 g/mol
Exact Mass446.02
IUPAC Name6-[[4-[2-(4-bromo-2-fluorophenyl)ethyl]-5-fluoropyrimidin-2-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(Nc3ncc(F)c(CCc4ccc(Br)cc4F)n3)cc2o1
InChIInChI=1S/C19H13BrF2N4O2/c20-11-3-1-10(13(21)7-11)2-5-15-14(22)9-23-18(25-15)24-12-4-6-16-17(8-12)28-19(27)26-16/h1,3-4,6-9H,2,5H2,(H,26,27)(H,23,24,25)
InChIKeyLRHBEYGTWREHRX-UHFFFAOYSA-N
XLogP4.48
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 ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-(4-bromo-2-fluorophenyl)ethyl]-5-fluoropyrimidin-2-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[[4-[2-(4-bromo-2-fluorophenyl)ethyl]-5-fluoropyrimidin-2-yl]amino]-3H-1,3-benzoxazol-2-one (CID 66764712) is 6-[[4-[2-(4-bromo-2-fluorophenyl)ethyl]-5-fluoropyrimidin-2-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[[4-[2-(4-bromo-2-fluorophenyl)ethyl]-5-fluoropyrimidin-2-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[[4-[2-(4-bromo-2-fluorophenyl)ethyl]-5-fluoropyrimidin-2-yl]amino]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(Nc3ncc(F)c(CCc4ccc(Br)cc4F)n3)cc2o1.
What is the InChIKey of 6-[[4-[2-(4-bromo-2-fluorophenyl)ethyl]-5-fluoropyrimidin-2-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is LRHBEYGTWREHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF2N4O2/c20-11-3-1-10(13(21)7-11)2-5-15-14(22)9-23-18(25-15)24-12-4-6-16-17(8-12)28-19(27)26-16/h1,3-4,6-9H,2,5H2,(H,26,27)(H,23,24,25).
What are the key properties of 6-[[4-[2-(4-bromo-2-fluorophenyl)ethyl]-5-fluoropyrimidin-2-yl]amino]-3H-1,3-benzoxazol-2-one?
6-[[4-[2-(4-bromo-2-fluorophenyl)ethyl]-5-fluoropyrimidin-2-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 447.24 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[2-(4-bromo-2-fluorophenyl)ethyl]-5-fluoropyrimidin-2-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66764712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).