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

C19H14F3N5O3 — CID 66713484

IUPAC5-[[2-[3-(difluoromethyl)-4-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCOc1ccc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1C(F)F
InChIInChI=1S/C19H14F3N5O3/c1-29-14-4-2-9(6-11(14)16(21)22)25-18-23-8-12(20)17(27-18)24-10-3-5-15-13(7-10)26-19(28)30-15/h2-8,16H,1H3,(H,26,28)(H2,23,24,25,27)
InChIKeyMYYKMYYPGOZXPQ-UHFFFAOYSA-N
MW417.35 g/mol
LogP4.48
Rot. Bonds6

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

5-[[2-[3-(difluoromethyl)-4-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 66713484) has the molecular formula C19H14F3N5O3 and a molecular weight of 417.35 g/mol. Its IUPAC name is 5-[[2-[3-(difluoromethyl)-4-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[2-[3-(difluoromethyl)-4-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID66713484
Molecular FormulaC19H14F3N5O3
Molecular Weight417.35 g/mol
Exact Mass417.10
IUPAC Name5-[[2-[3-(difluoromethyl)-4-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCOc1ccc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1C(F)F
InChIInChI=1S/C19H14F3N5O3/c1-29-14-4-2-9(6-11(14)16(21)22)25-18-23-8-12(20)17(27-18)24-10-3-5-15-13(7-10)26-19(28)30-15/h2-8,16H,1H3,(H,26,28)(H2,23,24,25,27)
InChIKeyMYYKMYYPGOZXPQ-UHFFFAOYSA-N
XLogP4.48
TPSA105.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[[2-[3-(difluoromethyl)-4-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one with MolForge

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Related Compounds

5-[[5-fluoro-2-(3-methoxy-4,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713580
5-[[5-fluoro-2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713485
5-[[2-[3-(difluoromethyl)-5-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
CID 87120467
5-[[5-fluoro-2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 58071392
5-[[2-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659151
5-[[2-(3-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660089
N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-propylformamide
CID 87120377
2-methoxy-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 66659938
N-cyclopropyl-N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]formamide
CID 87120368
5-[[2-[3-chloro-5-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659525
5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 58071391
5-[[2-(1H-indazol-6-ylamino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660105

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-(difluoromethyl)-4-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[2-[3-(difluoromethyl)-4-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 66713484) is 5-[[2-[3-(difluoromethyl)-4-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[2-[3-(difluoromethyl)-4-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[2-[3-(difluoromethyl)-4-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is COc1ccc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1C(F)F.
What is the InChIKey of 5-[[2-[3-(difluoromethyl)-4-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is MYYKMYYPGOZXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O3/c1-29-14-4-2-9(6-11(14)16(21)22)25-18-23-8-12(20)17(27-18)24-10-3-5-15-13(7-10)26-19(28)30-15/h2-8,16H,1H3,(H,26,28)(H2,23,24,25,27).
What are the key properties of 5-[[2-[3-(difluoromethyl)-4-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[2-[3-(difluoromethyl)-4-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 417.35 g/mol, XLogP of 4.48, 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)-4-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66713484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).