5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-ethyl-3H-1,3-benzoxazol-2-one

C21H19F2N5O3 — CID 164838801

IUPAC5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-ethyl-3H-1,3-benzoxazol-2-one
SMILESCCc1cc(Nc2nc(Nc3ccc(F)c(OC)c3F)ncc2C)cc2[nH]c(=O)oc12
InChIInChI=1S/C21H19F2N5O3/c1-4-11-7-12(8-15-17(11)31-21(29)27-15)25-19-10(2)9-24-20(28-19)26-14-6-5-13(22)18(30-3)16(14)23/h5-9H,4H2,1-3H3,(H,27,29)(H2,24,25,26,28)
InChIKeyPTALRXQUECLGBG-UHFFFAOYSA-N
MW427.41 g/mol
LogP4.56
Rot. Bonds6

About 5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-ethyl-3H-1,3-benzoxazol-2-one

5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-ethyl-3H-1,3-benzoxazol-2-one (PubChem CID 164838801) has the molecular formula C21H19F2N5O3 and a molecular weight of 427.41 g/mol. Its IUPAC name is 5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-ethyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-ethyl-3H-1,3-benzoxazol-2-one
PubChem CID164838801
Molecular FormulaC21H19F2N5O3
Molecular Weight427.41 g/mol
Exact Mass427.15
IUPAC Name5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-ethyl-3H-1,3-benzoxazol-2-one
SMILESCCc1cc(Nc2nc(Nc3ccc(F)c(OC)c3F)ncc2C)cc2[nH]c(=O)oc12
InChIInChI=1S/C21H19F2N5O3/c1-4-11-7-12(8-15-17(11)31-21(29)27-15)25-19-10(2)9-24-20(28-19)26-14-6-5-13(22)18(30-3)16(14)23/h5-9H,4H2,1-3H3,(H,27,29)(H2,24,25,26,28)
InChIKeyPTALRXQUECLGBG-UHFFFAOYSA-N
XLogP4.56
TPSA105.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

5-[[2-(4-ethyl-2-fluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
CID 56652674
5-[[2-(3-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660089
methyl 2-fluoro-3-methyl-5-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzoate
CID 66713546
5-[[2-(4-fluoro-3-hydroxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713661
5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 58071391
benzenesulfonic acid;5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 56654395
5-[[2-(2,3-dimethylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 46850954
5-[[2-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659151
5-[[5-fluoro-2-(3-methoxy-4,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713580
5-[[5-methyl-2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 67144930
5-[[2-[3-chloro-5-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659525
5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659693

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-ethyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-ethyl-3H-1,3-benzoxazol-2-one (CID 164838801) is 5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-ethyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-ethyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-ethyl-3H-1,3-benzoxazol-2-one is CCc1cc(Nc2nc(Nc3ccc(F)c(OC)c3F)ncc2C)cc2[nH]c(=O)oc12.
What is the InChIKey of 5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-ethyl-3H-1,3-benzoxazol-2-one?
The InChIKey is PTALRXQUECLGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O3/c1-4-11-7-12(8-15-17(11)31-21(29)27-15)25-19-10(2)9-24-20(28-19)26-14-6-5-13(22)18(30-3)16(14)23/h5-9H,4H2,1-3H3,(H,27,29)(H2,24,25,26,28).
What are the key properties of 5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-ethyl-3H-1,3-benzoxazol-2-one?
5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-ethyl-3H-1,3-benzoxazol-2-one has a molecular weight of 427.41 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-ethyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 164838801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).