5-[[2-[2-fluoro-3,4-bis(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

C24H26FN5O6 — CID 56653360

IUPAC5-[[2-[2-fluoro-3,4-bis(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCOCCOc1ccc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c(F)c1OCCOC
InChIInChI=1S/C24H26FN5O6/c1-14-13-26-23(30-22(14)27-15-4-6-18-17(12-15)29-24(31)36-18)28-16-5-7-19(34-10-8-32-2)21(20(16)25)35-11-9-33-3/h4-7,12-13H,8-11H2,1-3H3,(H,29,31)(H2,26,27,28,30)
InChIKeyVNWIJKGWSHVMDQ-UHFFFAOYSA-N
MW499.50 g/mol
LogP3.90
Rot. Bonds12

About 5-[[2-[2-fluoro-3,4-bis(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

5-[[2-[2-fluoro-3,4-bis(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 56653360) has the molecular formula C24H26FN5O6 and a molecular weight of 499.50 g/mol. Its IUPAC name is 5-[[2-[2-fluoro-3,4-bis(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[2-[2-fluoro-3,4-bis(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID56653360
Molecular FormulaC24H26FN5O6
Molecular Weight499.50 g/mol
Exact Mass499.19
IUPAC Name5-[[2-[2-fluoro-3,4-bis(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCOCCOc1ccc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c(F)c1OCCOC
InChIInChI=1S/C24H26FN5O6/c1-14-13-26-23(30-22(14)27-15-4-6-18-17(12-15)29-24(31)36-18)28-16-5-7-19(34-10-8-32-2)21(20(16)25)35-11-9-33-3/h4-7,12-13H,8-11H2,1-3H3,(H,29,31)(H2,26,27,28,30)
InChIKeyVNWIJKGWSHVMDQ-UHFFFAOYSA-N
XLogP3.90
TPSA132.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2-fluoro-3,4-bis(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[2-[2-fluoro-3,4-bis(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 56653360) is 5-[[2-[2-fluoro-3,4-bis(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[2-[2-fluoro-3,4-bis(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[2-[2-fluoro-3,4-bis(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is COCCOc1ccc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c(F)c1OCCOC.
What is the InChIKey of 5-[[2-[2-fluoro-3,4-bis(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is VNWIJKGWSHVMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O6/c1-14-13-26-23(30-22(14)27-15-4-6-18-17(12-15)29-24(31)36-18)28-16-5-7-19(34-10-8-32-2)21(20(16)25)35-11-9-33-3/h4-7,12-13H,8-11H2,1-3H3,(H,29,31)(H2,26,27,28,30).
What are the key properties of 5-[[2-[2-fluoro-3,4-bis(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[2-[2-fluoro-3,4-bis(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 499.50 g/mol, XLogP of 3.90, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[2-fluoro-3,4-bis(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 56653360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).