6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one

C21H21FN6O5 — CID 69176135

IUPAC6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one
SMILESCOc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)OC(=O)C(C)(C)N4)n2)cc(O)c1OC
InChIInChI=1S/C21H21FN6O5/c1-21(2)19(30)33-18-12(28-21)5-6-15(26-18)25-17-11(22)9-23-20(27-17)24-10-7-13(29)16(32-4)14(8-10)31-3/h5-9,28-29H,1-4H3,(H2,23,24,25,26,27)
InChIKeyXPCWFUCIOCXEQS-UHFFFAOYSA-N
MW456.43 g/mol
LogP3.33
Rot. Bonds6

About 6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one

6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one (PubChem CID 69176135) has the molecular formula C21H21FN6O5 and a molecular weight of 456.43 g/mol. Its IUPAC name is 6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one
PubChem CID69176135
Molecular FormulaC21H21FN6O5
Molecular Weight456.43 g/mol
Exact Mass456.16
IUPAC Name6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one
SMILESCOc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)OC(=O)C(C)(C)N4)n2)cc(O)c1OC
InChIInChI=1S/C21H21FN6O5/c1-21(2)19(30)33-18-12(28-21)5-6-15(26-18)25-17-11(22)9-23-20(27-17)24-10-7-13(29)16(32-4)14(8-10)31-3/h5-9,28-29H,1-4H3,(H2,23,24,25,26,27)
InChIKeyXPCWFUCIOCXEQS-UHFFFAOYSA-N
XLogP3.33
TPSA139.75 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.43
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one with MolForge

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Related Compounds

6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-4H-1,4-benzothiazin-3-one
CID 59166637
7-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]spiro[2,5-dihydropyrido[3,2-b][1,4]oxazepine-3,1'-cyclopropane]-4-one
CID 123665831
7,8-dideuterio-6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 53372272
6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4-(phosphanylmethyl)pyrido[3,2-b][1,4]oxazin-3-one
CID 143265872
[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphite
CID 134377958
6-[[5-fluoro-2-[4-methoxy-3-methyl-5-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 58109009
diamino [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate
CID 90273622
disodium;[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methylphosphonic acid;hydride;hexahydrate
CID 175475589
5-fluoro-4-[5-fluoro-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
CID 66953317
ditert-butyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphite
CID 170370406
4-(dinitrosophosphoryloxymethyl)-6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one
CID 166956850
1-aminopropyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl hydrogen phosphate
CID 143681383

Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one?
The IUPAC name of 6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one (CID 69176135) is 6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one.
What is the SMILES notation for 6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one?
The canonical SMILES for 6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one is COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)OC(=O)C(C)(C)N4)n2)cc(O)c1OC.
What is the InChIKey of 6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one?
The InChIKey is XPCWFUCIOCXEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O5/c1-21(2)19(30)33-18-12(28-21)5-6-15(26-18)25-17-11(22)9-23-20(27-17)24-10-7-13(29)16(32-4)14(8-10)31-3/h5-9,28-29H,1-4H3,(H2,23,24,25,26,27).
What are the key properties of 6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one?
6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one has a molecular weight of 456.43 g/mol, XLogP of 3.33, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-1H-pyrido[2,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 69176135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).