5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

C20H17F2N5O3 — CID 66659498

IUPAC5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCOc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C(F)F)c1
InChIInChI=1S/C20H17F2N5O3/c1-10-9-23-19(25-13-5-11(17(21)22)6-14(7-13)29-2)27-18(10)24-12-3-4-16-15(8-12)26-20(28)30-16/h3-9,17H,1-2H3,(H,26,28)(H2,23,24,25,27)
InChIKeyHXRHQLSAMGVMPZ-UHFFFAOYSA-N
MW413.38 g/mol
LogP4.65
Rot. Bonds6

About 5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 66659498) has the molecular formula C20H17F2N5O3 and a molecular weight of 413.38 g/mol. Its IUPAC name is 5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID66659498
Molecular FormulaC20H17F2N5O3
Molecular Weight413.38 g/mol
Exact Mass413.13
IUPAC Name5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCOc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C(F)F)c1
InChIInChI=1S/C20H17F2N5O3/c1-10-9-23-19(25-13-5-11(17(21)22)6-14(7-13)29-2)27-18(10)24-12-3-4-16-15(8-12)26-20(28)30-16/h3-9,17H,1-2H3,(H,26,28)(H2,23,24,25,27)
InChIKeyHXRHQLSAMGVMPZ-UHFFFAOYSA-N
XLogP4.65
TPSA105.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 66659498) is 5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C(F)F)c1.
What is the InChIKey of 5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is HXRHQLSAMGVMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O3/c1-10-9-23-19(25-13-5-11(17(21)22)6-14(7-13)29-2)27-18(10)24-12-3-4-16-15(8-12)26-20(28)30-16/h3-9,17H,1-2H3,(H,26,28)(H2,23,24,25,27).
What are the key properties of 5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 413.38 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66659498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).