3-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-7-methyl-1,3-benzoxazol-2-one

C21H18F3N5O3 — CID 175757925

IUPAC3-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-7-methyl-1,3-benzoxazol-2-one
SMILESCOc1cc(Nc2ncc(C)c(Nn3c(=O)oc4c(C)cccc43)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N5O3/c1-11-5-4-6-16-17(11)32-20(30)29(16)28-18-12(2)10-25-19(27-18)26-14-7-13(21(22,23)24)8-15(9-14)31-3/h4-10H,1-3H3,(H2,25,26,27,28)
InChIKeyUPYWJUUSMKROQO-UHFFFAOYSA-N
MW445.40 g/mol
LogP4.65
Rot. Bonds5

About 3-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-7-methyl-1,3-benzoxazol-2-one

3-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-7-methyl-1,3-benzoxazol-2-one (PubChem CID 175757925) has the molecular formula C21H18F3N5O3 and a molecular weight of 445.40 g/mol. Its IUPAC name is 3-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-7-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-7-methyl-1,3-benzoxazol-2-one
PubChem CID175757925
Molecular FormulaC21H18F3N5O3
Molecular Weight445.40 g/mol
Exact Mass445.14
IUPAC Name3-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-7-methyl-1,3-benzoxazol-2-one
SMILESCOc1cc(Nc2ncc(C)c(Nn3c(=O)oc4c(C)cccc43)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N5O3/c1-11-5-4-6-16-17(11)32-20(30)29(16)28-18-12(2)10-25-19(27-18)26-14-7-13(21(22,23)24)8-15(9-14)31-3/h4-10H,1-3H3,(H2,25,26,27,28)
InChIKeyUPYWJUUSMKROQO-UHFFFAOYSA-N
XLogP4.65
TPSA94.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-7-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-7-methyl-1,3-benzoxazol-2-one (CID 175757925) is 3-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-7-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-7-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-7-methyl-1,3-benzoxazol-2-one is COc1cc(Nc2ncc(C)c(Nn3c(=O)oc4c(C)cccc43)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-7-methyl-1,3-benzoxazol-2-one?
The InChIKey is UPYWJUUSMKROQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O3/c1-11-5-4-6-16-17(11)32-20(30)29(16)28-18-12(2)10-25-19(27-18)26-14-7-13(21(22,23)24)8-15(9-14)31-3/h4-10H,1-3H3,(H2,25,26,27,28).
What are the key properties of 3-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-7-methyl-1,3-benzoxazol-2-one?
3-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-7-methyl-1,3-benzoxazol-2-one has a molecular weight of 445.40 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-7-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 175757925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).