6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one

C23H24FN5O5 — CID 12003914

IUPAC6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCOc1cc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC
InChIInChI=1S/C23H24FN5O5/c1-23(2)21(30)28-15-8-12(6-7-16(15)34-23)26-20-14(24)11-25-22(29-20)27-13-9-17(31-3)19(33-5)18(10-13)32-4/h6-11H,1-5H3,(H,28,30)(H2,25,26,27,29)
InChIKeyIBDLDRPGHPIFIP-UHFFFAOYSA-N
MW469.47 g/mol
LogP4.24
Rot. Bonds7

About 6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one

6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 12003914) has the molecular formula C23H24FN5O5 and a molecular weight of 469.47 g/mol. Its IUPAC name is 6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID12003914
Molecular FormulaC23H24FN5O5
Molecular Weight469.47 g/mol
Exact Mass469.18
IUPAC Name6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCOc1cc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC
InChIInChI=1S/C23H24FN5O5/c1-23(2)21(30)28-15-8-12(6-7-16(15)34-23)26-20-14(24)11-25-22(29-20)27-13-9-17(31-3)19(33-5)18(10-13)32-4/h6-11H,1-5H3,(H,28,30)(H2,25,26,27,29)
InChIKeyIBDLDRPGHPIFIP-UHFFFAOYSA-N
XLogP4.24
TPSA115.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (CID 12003914) is 6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is COc1cc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC.
What is the InChIKey of 6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is IBDLDRPGHPIFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O5/c1-23(2)21(30)28-15-8-12(6-7-16(15)34-23)26-20-14(24)11-25-22(29-20)27-13-9-17(31-3)19(33-5)18(10-13)32-4/h6-11H,1-5H3,(H,28,30)(H2,25,26,27,29).
What are the key properties of 6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 469.47 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 12003914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).