5-[[2-[4-bromo-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

C19H13BrF3N5O2 — CID 66659427

IUPAC5-[[2-[4-bromo-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc(Br)c(C(F)(F)F)c2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C19H13BrF3N5O2/c1-9-8-24-17(26-10-2-4-13(20)12(6-10)19(21,22)23)28-16(9)25-11-3-5-15-14(7-11)27-18(29)30-15/h2-8H,1H3,(H,27,29)(H2,24,25,26,28)
InChIKeyWJWKQPYCNJUMSD-UHFFFAOYSA-N
MW480.24 g/mol
LogP5.49
Rot. Bonds4

About 5-[[2-[4-bromo-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

5-[[2-[4-bromo-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 66659427) has the molecular formula C19H13BrF3N5O2 and a molecular weight of 480.24 g/mol. Its IUPAC name is 5-[[2-[4-bromo-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[2-[4-bromo-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID66659427
Molecular FormulaC19H13BrF3N5O2
Molecular Weight480.24 g/mol
Exact Mass479.02
IUPAC Name5-[[2-[4-bromo-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc(Br)c(C(F)(F)F)c2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C19H13BrF3N5O2/c1-9-8-24-17(26-10-2-4-13(20)12(6-10)19(21,22)23)28-16(9)25-11-3-5-15-14(7-11)27-18(29)30-15/h2-8H,1H3,(H,27,29)(H2,24,25,26,28)
InChIKeyWJWKQPYCNJUMSD-UHFFFAOYSA-N
XLogP5.49
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.24
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-bromo-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[2-[4-bromo-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 66659427) is 5-[[2-[4-bromo-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[2-[4-bromo-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[2-[4-bromo-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is Cc1cnc(Nc2ccc(Br)c(C(F)(F)F)c2)nc1Nc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[[2-[4-bromo-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is WJWKQPYCNJUMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF3N5O2/c1-9-8-24-17(26-10-2-4-13(20)12(6-10)19(21,22)23)28-16(9)25-11-3-5-15-14(7-11)27-18(29)30-15/h2-8H,1H3,(H,27,29)(H2,24,25,26,28).
What are the key properties of 5-[[2-[4-bromo-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[2-[4-bromo-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 480.24 g/mol, XLogP of 5.49, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-bromo-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66659427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).