N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]-2-hydroxyacetamide

C25H26F2N6O4 — CID 23647898

IUPACN-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]-2-hydroxyacetamide
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(=O)CO)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIInChI=1S/C25H26F2N6O4/c1-3-17-21(22(28)32-24(29)31-17)13-4-5-19-18(8-13)33(7-6-30-20(35)12-34)23(36)25(2,37-19)14-9-15(26)11-16(27)10-14/h4-5,8-11,34H,3,6-7,12H2,1-2H3,(H,30,35)(H4,28,29,31,32)
InChIKeyAHPZPEPKIIZAJI-UHFFFAOYSA-N
MW512.52 g/mol
LogP1.90
Rot. Bonds7

About N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]-2-hydroxyacetamide

N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]-2-hydroxyacetamide (PubChem CID 23647898) has the molecular formula C25H26F2N6O4 and a molecular weight of 512.52 g/mol. Its IUPAC name is N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]-2-hydroxyacetamide
PubChem CID23647898
Molecular FormulaC25H26F2N6O4
Molecular Weight512.52 g/mol
Exact Mass512.20
IUPAC NameN-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]-2-hydroxyacetamide
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(=O)CO)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIInChI=1S/C25H26F2N6O4/c1-3-17-21(22(28)32-24(29)31-17)13-4-5-19-18(8-13)33(7-6-30-20(35)12-34)23(36)25(2,37-19)14-9-15(26)11-16(27)10-14/h4-5,8-11,34H,3,6-7,12H2,1-2H3,(H,30,35)(H4,28,29,31,32)
InChIKeyAHPZPEPKIIZAJI-UHFFFAOYSA-N
XLogP1.90
TPSA156.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]-2-hydroxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]-2-hydroxyacetamide?
The IUPAC name of N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]-2-hydroxyacetamide (CID 23647898) is N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]-2-hydroxyacetamide?
The canonical SMILES for N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]-2-hydroxyacetamide is CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(=O)CO)C(=O)C(C)(c1cc(F)cc(F)c1)O2.
What is the InChIKey of N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]-2-hydroxyacetamide?
The InChIKey is AHPZPEPKIIZAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O4/c1-3-17-21(22(28)32-24(29)31-17)13-4-5-19-18(8-13)33(7-6-30-20(35)12-34)23(36)25(2,37-19)14-9-15(26)11-16(27)10-14/h4-5,8-11,34H,3,6-7,12H2,1-2H3,(H,30,35)(H4,28,29,31,32).
What are the key properties of N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]-2-hydroxyacetamide?
N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]-2-hydroxyacetamide has a molecular weight of 512.52 g/mol, XLogP of 1.90, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]-2-hydroxyacetamide is sourced from PubChem (CID 23647898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).