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

C20H23F3N6O3 — CID 23647882

IUPACN-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]acetamide
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C(F)(F)F)O2
InChIInChI=1S/C20H23F3N6O3/c1-4-12-15(16(24)28-18(25)27-12)11-5-6-14-13(9-11)29(8-7-26-10(2)30)17(31)19(3,32-14)20(21,22)23/h5-6,9H,4,7-8H2,1-3H3,(H,26,30)(H4,24,25,27,28)
InChIKeyXHILZVTVIKVPKW-UHFFFAOYSA-N
MW452.44 g/mol
LogP2.05
Rot. Bonds5

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

N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]acetamide (PubChem CID 23647882) has the molecular formula C20H23F3N6O3 and a molecular weight of 452.44 g/mol. Its IUPAC name is N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-(trifluoromethyl)-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-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]acetamide
PubChem CID23647882
Molecular FormulaC20H23F3N6O3
Molecular Weight452.44 g/mol
Exact Mass452.18
IUPAC NameN-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]acetamide
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C(F)(F)F)O2
InChIInChI=1S/C20H23F3N6O3/c1-4-12-15(16(24)28-18(25)27-12)11-5-6-14-13(9-11)29(8-7-26-10(2)30)17(31)19(3,32-14)20(21,22)23/h5-6,9H,4,7-8H2,1-3H3,(H,26,30)(H4,24,25,27,28)
InChIKeyXHILZVTVIKVPKW-UHFFFAOYSA-N
XLogP2.05
TPSA136.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 52.05
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-(trifluoromethyl)-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-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]acetamide (CID 23647882) is N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]acetamide is CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C(F)(F)F)O2.
What is the InChIKey of N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]acetamide?
The InChIKey is XHILZVTVIKVPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O3/c1-4-12-15(16(24)28-18(25)27-12)11-5-6-14-13(9-11)29(8-7-26-10(2)30)17(31)19(3,32-14)20(21,22)23/h5-6,9H,4,7-8H2,1-3H3,(H,26,30)(H4,24,25,27,28).
What are the key properties of N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]acetamide?
N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]acetamide has a molecular weight of 452.44 g/mol, XLogP of 2.05, 5 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-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]acetamide is sourced from PubChem (CID 23647882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).