6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-4-(4,4,4-trifluorobutyl)-1,4-benzoxazin-3-one

C25H24F5N5O2 — CID 11504581

IUPAC6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-4-(4,4,4-trifluorobutyl)-1,4-benzoxazin-3-one
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCC(F)(F)F)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIInChI=1S/C25H24F5N5O2/c1-3-17-20(21(31)34-23(32)33-17)13-5-6-19-18(9-13)35(8-4-7-25(28,29)30)22(36)24(2,37-19)14-10-15(26)12-16(27)11-14/h5-6,9-12H,3-4,7-8H2,1-2H3,(H4,31,32,33,34)
InChIKeyUERMDDSMFCIPGD-UHFFFAOYSA-N
MW521.49 g/mol
LogP5.13
Rot. Bonds6

About 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-4-(4,4,4-trifluorobutyl)-1,4-benzoxazin-3-one

6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-4-(4,4,4-trifluorobutyl)-1,4-benzoxazin-3-one (PubChem CID 11504581) has the molecular formula C25H24F5N5O2 and a molecular weight of 521.49 g/mol. Its IUPAC name is 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-4-(4,4,4-trifluorobutyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-4-(4,4,4-trifluorobutyl)-1,4-benzoxazin-3-one
PubChem CID11504581
Molecular FormulaC25H24F5N5O2
Molecular Weight521.49 g/mol
Exact Mass521.19
IUPAC Name6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-4-(4,4,4-trifluorobutyl)-1,4-benzoxazin-3-one
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCC(F)(F)F)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIInChI=1S/C25H24F5N5O2/c1-3-17-20(21(31)34-23(32)33-17)13-5-6-19-18(9-13)35(8-4-7-25(28,29)30)22(36)24(2,37-19)14-10-15(26)12-16(27)11-14/h5-6,9-12H,3-4,7-8H2,1-2H3,(H4,31,32,33,34)
InChIKeyUERMDDSMFCIPGD-UHFFFAOYSA-N
XLogP5.13
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.49
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-4-(4,4,4-trifluorobutyl)-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-4-(4,4,4-trifluorobutyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-4-(4,4,4-trifluorobutyl)-1,4-benzoxazin-3-one (CID 11504581) is 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-4-(4,4,4-trifluorobutyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-4-(4,4,4-trifluorobutyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-4-(4,4,4-trifluorobutyl)-1,4-benzoxazin-3-one is CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCC(F)(F)F)C(=O)C(C)(c1cc(F)cc(F)c1)O2.
What is the InChIKey of 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-4-(4,4,4-trifluorobutyl)-1,4-benzoxazin-3-one?
The InChIKey is UERMDDSMFCIPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F5N5O2/c1-3-17-20(21(31)34-23(32)33-17)13-5-6-19-18(9-13)35(8-4-7-25(28,29)30)22(36)24(2,37-19)14-10-15(26)12-16(27)11-14/h5-6,9-12H,3-4,7-8H2,1-2H3,(H4,31,32,33,34).
What are the key properties of 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-4-(4,4,4-trifluorobutyl)-1,4-benzoxazin-3-one?
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-4-(4,4,4-trifluorobutyl)-1,4-benzoxazin-3-one has a molecular weight of 521.49 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-4-(4,4,4-trifluorobutyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 11504581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).