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

C25H27F2N5O3 — CID 23647888

IUPAC6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(c1ccc(F)c(F)c1)O2
InChIInChI=1S/C25H27F2N5O3/c1-4-18-21(22(28)31-24(29)30-18)14-6-9-20-19(12-14)32(10-5-11-34-3)23(33)25(2,35-20)15-7-8-16(26)17(27)13-15/h6-9,12-13H,4-5,10-11H2,1-3H3,(H4,28,29,30,31)
InChIKeyUGOGQLRJKMMHMF-UHFFFAOYSA-N
MW483.52 g/mol
LogP3.83
Rot. Bonds7

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

6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one (PubChem CID 23647888) has the molecular formula C25H27F2N5O3 and a molecular weight of 483.52 g/mol. Its IUPAC name is 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one
PubChem CID23647888
Molecular FormulaC25H27F2N5O3
Molecular Weight483.52 g/mol
Exact Mass483.21
IUPAC Name6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(c1ccc(F)c(F)c1)O2
InChIInChI=1S/C25H27F2N5O3/c1-4-18-21(22(28)31-24(29)30-18)14-6-9-20-19(12-14)32(10-5-11-34-3)23(33)25(2,35-20)15-7-8-16(26)17(27)13-15/h6-9,12-13H,4-5,10-11H2,1-3H3,(H4,28,29,30,31)
InChIKeyUGOGQLRJKMMHMF-UHFFFAOYSA-N
XLogP3.83
TPSA116.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one (CID 23647888) is 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one is CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(c1ccc(F)c(F)c1)O2.
What is the InChIKey of 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is UGOGQLRJKMMHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O3/c1-4-18-21(22(28)31-24(29)30-18)14-6-9-20-19(12-14)32(10-5-11-34-3)23(33)25(2,35-20)15-7-8-16(26)17(27)13-15/h6-9,12-13H,4-5,10-11H2,1-3H3,(H4,28,29,30,31).
What are the key properties of 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one?
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 483.52 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 23647888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).