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

C25H26F2N6O4 — CID 23647902

IUPACmethyl N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(=O)OC)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIInChI=1S/C25H26F2N6O4/c1-4-17-20(21(28)32-23(29)31-17)13-5-6-19-18(9-13)33(8-7-30-24(35)36-3)22(34)25(2,37-19)14-10-15(26)12-16(27)11-14/h5-6,9-12H,4,7-8H2,1-3H3,(H,30,35)(H4,28,29,31,32)
InChIKeyMNEZWRIUOPOINT-UHFFFAOYSA-N
MW512.52 g/mol
LogP3.15
Rot. Bonds6

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

methyl N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate (PubChem CID 23647902) has the molecular formula C25H26F2N6O4 and a molecular weight of 512.52 g/mol. Its IUPAC name is methyl N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate
PubChem CID23647902
Molecular FormulaC25H26F2N6O4
Molecular Weight512.52 g/mol
Exact Mass512.20
IUPAC Namemethyl N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(=O)OC)C(=O)C(C)(c1cc(F)cc(F)c1)O2
InChIInChI=1S/C25H26F2N6O4/c1-4-17-20(21(28)32-23(29)31-17)13-5-6-19-18(9-13)33(8-7-30-24(35)36-3)22(34)25(2,37-19)14-10-15(26)12-16(27)11-14/h5-6,9-12H,4,7-8H2,1-3H3,(H,30,35)(H4,28,29,31,32)
InChIKeyMNEZWRIUOPOINT-UHFFFAOYSA-N
XLogP3.15
TPSA145.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate?
The IUPAC name of methyl N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate (CID 23647902) is methyl N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate is CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(=O)OC)C(=O)C(C)(c1cc(F)cc(F)c1)O2.
What is the InChIKey of methyl N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate?
The InChIKey is MNEZWRIUOPOINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O4/c1-4-17-20(21(28)32-23(29)31-17)13-5-6-19-18(9-13)33(8-7-30-24(35)36-3)22(34)25(2,37-19)14-10-15(26)12-16(27)11-14/h5-6,9-12H,4,7-8H2,1-3H3,(H,30,35)(H4,28,29,31,32).
What are the key properties of methyl N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate?
methyl N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate has a molecular weight of 512.52 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate is sourced from PubChem (CID 23647902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).