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

C26H27F3N6O3 — CID 23647889

IUPACN-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazin-4-yl]ethyl]acetamide
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1cccc(C(F)(F)F)c1)O2
InChIInChI=1S/C26H27F3N6O3/c1-4-18-21(22(30)34-24(31)33-18)15-8-9-20-19(12-15)35(11-10-32-14(2)36)23(37)25(3,38-20)16-6-5-7-17(13-16)26(27,28)29/h5-9,12-13H,4,10-11H2,1-3H3,(H,32,36)(H4,30,31,33,34)
InChIKeyONRGYKGRPVMXIR-UHFFFAOYSA-N
MW528.54 g/mol
LogP3.67
Rot. Bonds6

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

N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazin-4-yl]ethyl]acetamide (PubChem CID 23647889) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 g/mol. Its IUPAC name is N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazin-4-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazin-4-yl]ethyl]acetamide
PubChem CID23647889
Molecular FormulaC26H27F3N6O3
Molecular Weight528.54 g/mol
Exact Mass528.21
IUPAC NameN-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazin-4-yl]ethyl]acetamide
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1cccc(C(F)(F)F)c1)O2
InChIInChI=1S/C26H27F3N6O3/c1-4-18-21(22(30)34-24(31)33-18)15-8-9-20-19(12-15)35(11-10-32-14(2)36)23(37)25(3,38-20)16-6-5-7-17(13-16)26(27,28)29/h5-9,12-13H,4,10-11H2,1-3H3,(H,32,36)(H4,30,31,33,34)
InChIKeyONRGYKGRPVMXIR-UHFFFAOYSA-N
XLogP3.67
TPSA136.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 53.67
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-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazin-4-yl]ethyl]acetamide?
The IUPAC name of N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazin-4-yl]ethyl]acetamide (CID 23647889) is N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazin-4-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazin-4-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazin-4-yl]ethyl]acetamide is CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1cccc(C(F)(F)F)c1)O2.
What is the InChIKey of N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazin-4-yl]ethyl]acetamide?
The InChIKey is ONRGYKGRPVMXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O3/c1-4-18-21(22(30)34-24(31)33-18)15-8-9-20-19(12-15)35(11-10-32-14(2)36)23(37)25(3,38-20)16-6-5-7-17(13-16)26(27,28)29/h5-9,12-13H,4,10-11H2,1-3H3,(H,32,36)(H4,30,31,33,34).
What are the key properties of N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazin-4-yl]ethyl]acetamide?
N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazin-4-yl]ethyl]acetamide has a molecular weight of 528.54 g/mol, XLogP of 3.67, 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-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazin-4-yl]ethyl]acetamide is sourced from PubChem (CID 23647889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).