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

C25H26F2N6O3 — CID 23647886

IUPACN-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]acetamide
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIInChI=1S/C25H26F2N6O3/c1-4-18-21(22(28)32-24(29)31-18)14-5-6-20-19(9-14)33(8-7-30-13(2)34)23(35)25(3,36-20)15-10-16(26)12-17(27)11-15/h5-6,9-12H,4,7-8H2,1-3H3,(H,30,34)(H4,28,29,31,32)
InChIKeyOJPCZEDCYHLAEY-UHFFFAOYSA-N
MW496.52 g/mol
LogP2.93
Rot. Bonds6

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]acetamide

N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]acetamide (PubChem CID 23647886) has the molecular formula C25H26F2N6O3 and a molecular weight of 496.52 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]acetamide.

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]acetamide
PubChem CID23647886
Molecular FormulaC25H26F2N6O3
Molecular Weight496.52 g/mol
Exact Mass496.20
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]acetamide
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIInChI=1S/C25H26F2N6O3/c1-4-18-21(22(28)32-24(29)31-18)14-5-6-20-19(9-14)33(8-7-30-13(2)34)23(35)25(3,36-20)15-10-16(26)12-17(27)11-15/h5-6,9-12H,4,7-8H2,1-3H3,(H,30,34)(H4,28,29,31,32)
InChIKeyOJPCZEDCYHLAEY-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 N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]acetamide?
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]acetamide (CID 23647886) 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]acetamide.
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]acetamide?
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]acetamide is CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)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]acetamide?
The InChIKey is OJPCZEDCYHLAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O3/c1-4-18-21(22(28)32-24(29)31-18)14-5-6-20-19(9-14)33(8-7-30-13(2)34)23(35)25(3,36-20)15-10-16(26)12-17(27)11-15/h5-6,9-12H,4,7-8H2,1-3H3,(H,30,34)(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]acetamide?
N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]acetamide 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 N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]acetamide is sourced from PubChem (CID 23647886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).