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

C25H26F2N6O3 — CID 23647900

IUPAC2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2ccc(-c3c(N)nc(N)nc3CC)cc21
InChIInChI=1S/C25H26F2N6O3/c1-4-17-21(22(28)32-24(29)31-17)13-6-7-19-18(8-13)33(12-20(34)30-5-2)23(35)25(3,36-19)14-9-15(26)11-16(27)10-14/h6-11H,4-5,12H2,1-3H3,(H,30,34)(H4,28,29,31,32)
InChIKeyYSDAMWLCNDERLC-UHFFFAOYSA-N
MW496.52 g/mol
LogP2.93
Rot. Bonds6

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

2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-ethylacetamide (PubChem CID 23647900) has the molecular formula C25H26F2N6O3 and a molecular weight of 496.52 g/mol. Its IUPAC name is 2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-ethylacetamide
PubChem CID23647900
Molecular FormulaC25H26F2N6O3
Molecular Weight496.52 g/mol
Exact Mass496.20
IUPAC Name2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2ccc(-c3c(N)nc(N)nc3CC)cc21
InChIInChI=1S/C25H26F2N6O3/c1-4-17-21(22(28)32-24(29)31-17)13-6-7-19-18(8-13)33(12-20(34)30-5-2)23(35)25(3,36-19)14-9-15(26)11-16(27)10-14/h6-11H,4-5,12H2,1-3H3,(H,30,34)(H4,28,29,31,32)
InChIKeyYSDAMWLCNDERLC-UHFFFAOYSA-N
XLogP2.93
TPSA136.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-ethylacetamide?
The IUPAC name of 2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-ethylacetamide (CID 23647900) is 2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-ethylacetamide?
The canonical SMILES for 2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-ethylacetamide is CCNC(=O)CN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2ccc(-c3c(N)nc(N)nc3CC)cc21.
What is the InChIKey of 2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-ethylacetamide?
The InChIKey is YSDAMWLCNDERLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O3/c1-4-17-21(22(28)32-24(29)31-17)13-6-7-19-18(8-13)33(12-20(34)30-5-2)23(35)25(3,36-19)14-9-15(26)11-16(27)10-14/h6-11H,4-5,12H2,1-3H3,(H,30,34)(H4,28,29,31,32).
What are the key properties of 2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-ethylacetamide?
2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-ethylacetamide has a molecular weight of 496.52 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-ethylacetamide is sourced from PubChem (CID 23647900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).