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

C19H12F5N5O2 — CID 66659987

IUPAC5-[[2-[3,5-difluoro-4-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2cc(F)c(C(F)(F)F)c(F)c2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C19H12F5N5O2/c1-8-7-25-17(27-10-4-11(20)15(12(21)5-10)19(22,23)24)29-16(8)26-9-2-3-14-13(6-9)28-18(30)31-14/h2-7H,1H3,(H,28,30)(H2,25,26,27,29)
InChIKeyWBYYDYKZAZOQFN-UHFFFAOYSA-N
MW437.33 g/mol
LogP5.00
Rot. Bonds4

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

5-[[2-[3,5-difluoro-4-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 66659987) has the molecular formula C19H12F5N5O2 and a molecular weight of 437.33 g/mol. Its IUPAC name is 5-[[2-[3,5-difluoro-4-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[2-[3,5-difluoro-4-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID66659987
Molecular FormulaC19H12F5N5O2
Molecular Weight437.33 g/mol
Exact Mass437.09
IUPAC Name5-[[2-[3,5-difluoro-4-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2cc(F)c(C(F)(F)F)c(F)c2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C19H12F5N5O2/c1-8-7-25-17(27-10-4-11(20)15(12(21)5-10)19(22,23)24)29-16(8)26-9-2-3-14-13(6-9)28-18(30)31-14/h2-7H,1H3,(H,28,30)(H2,25,26,27,29)
InChIKeyWBYYDYKZAZOQFN-UHFFFAOYSA-N
XLogP5.00
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.33
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3,5-difluoro-4-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[2-[3,5-difluoro-4-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 66659987) is 5-[[2-[3,5-difluoro-4-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[2-[3,5-difluoro-4-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[2-[3,5-difluoro-4-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is Cc1cnc(Nc2cc(F)c(C(F)(F)F)c(F)c2)nc1Nc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[[2-[3,5-difluoro-4-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is WBYYDYKZAZOQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F5N5O2/c1-8-7-25-17(27-10-4-11(20)15(12(21)5-10)19(22,23)24)29-16(8)26-9-2-3-14-13(6-9)28-18(30)31-14/h2-7H,1H3,(H,28,30)(H2,25,26,27,29).
What are the key properties of 5-[[2-[3,5-difluoro-4-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[2-[3,5-difluoro-4-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 437.33 g/mol, XLogP of 5.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[3,5-difluoro-4-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66659987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).