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

C25H26F2N6O3 — CID 23647899

IUPAC3-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylpropanamide
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCC(=O)NC)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIInChI=1S/C25H26F2N6O3/c1-4-17-21(22(28)32-24(29)31-17)13-5-6-19-18(9-13)33(8-7-20(34)30-3)23(35)25(2,36-19)14-10-15(26)12-16(27)11-14/h5-6,9-12H,4,7-8H2,1-3H3,(H,30,34)(H4,28,29,31,32)
InChIKeyYHWFSBOTUBZNFO-UHFFFAOYSA-N
MW496.52 g/mol
LogP2.93
Rot. Bonds6

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

3-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylpropanamide (PubChem CID 23647899) has the molecular formula C25H26F2N6O3 and a molecular weight of 496.52 g/mol. Its IUPAC name is 3-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylpropanamide
PubChem CID23647899
Molecular FormulaC25H26F2N6O3
Molecular Weight496.52 g/mol
Exact Mass496.20
IUPAC Name3-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylpropanamide
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCC(=O)NC)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIInChI=1S/C25H26F2N6O3/c1-4-17-21(22(28)32-24(29)31-17)13-5-6-19-18(9-13)33(8-7-20(34)30-3)23(35)25(2,36-19)14-10-15(26)12-16(27)11-14/h5-6,9-12H,4,7-8H2,1-3H3,(H,30,34)(H4,28,29,31,32)
InChIKeyYHWFSBOTUBZNFO-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 3-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylpropanamide?
The IUPAC name of 3-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylpropanamide (CID 23647899) is 3-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylpropanamide?
The canonical SMILES for 3-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylpropanamide is CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCC(=O)NC)C(=O)C(C)(c1cc(F)cc(F)c1)O2.
What is the InChIKey of 3-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylpropanamide?
The InChIKey is YHWFSBOTUBZNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O3/c1-4-17-21(22(28)32-24(29)31-17)13-5-6-19-18(9-13)33(8-7-20(34)30-3)23(35)25(2,36-19)14-10-15(26)12-16(27)11-14/h5-6,9-12H,4,7-8H2,1-3H3,(H,30,34)(H4,28,29,31,32).
What are the key properties of 3-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylpropanamide?
3-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylpropanamide 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 3-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylpropanamide is sourced from PubChem (CID 23647899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).