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

C24H25F2N5O3 — CID 23647881

IUPAC6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(2,3-difluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(c1cccc(F)c1F)O2
InChIInChI=1S/C24H25F2N5O3/c1-3-16-19(22(27)30-24(28)29-16)13-8-9-18-17(12-13)31(10-5-11-33-2)23(32)21(34-18)14-6-4-7-15(25)20(14)26/h4,6-9,12,21H,3,5,10-11H2,1-2H3,(H4,27,28,29,30)
InChIKeyKQGVDKCLJSQXOY-UHFFFAOYSA-N
MW469.49 g/mol
LogP3.65
Rot. Bonds7

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

6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(2,3-difluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one (PubChem CID 23647881) has the molecular formula C24H25F2N5O3 and a molecular weight of 469.49 g/mol. Its IUPAC name is 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(2,3-difluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(2,3-difluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
PubChem CID23647881
Molecular FormulaC24H25F2N5O3
Molecular Weight469.49 g/mol
Exact Mass469.19
IUPAC Name6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(2,3-difluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(c1cccc(F)c1F)O2
InChIInChI=1S/C24H25F2N5O3/c1-3-16-19(22(27)30-24(28)29-16)13-8-9-18-17(12-13)31(10-5-11-33-2)23(32)21(34-18)14-6-4-7-15(25)20(14)26/h4,6-9,12,21H,3,5,10-11H2,1-2H3,(H4,27,28,29,30)
InChIKeyKQGVDKCLJSQXOY-UHFFFAOYSA-N
XLogP3.65
TPSA116.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.65
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-(2,3-difluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(2,3-difluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one (CID 23647881) is 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(2,3-difluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(2,3-difluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(2,3-difluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one is CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(c1cccc(F)c1F)O2.
What is the InChIKey of 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(2,3-difluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
The InChIKey is KQGVDKCLJSQXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5O3/c1-3-16-19(22(27)30-24(28)29-16)13-8-9-18-17(12-13)31(10-5-11-33-2)23(32)21(34-18)14-6-4-7-15(25)20(14)26/h4,6-9,12,21H,3,5,10-11H2,1-2H3,(H4,27,28,29,30).
What are the key properties of 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(2,3-difluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(2,3-difluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one has a molecular weight of 469.49 g/mol, XLogP of 3.65, 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-(2,3-difluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 23647881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).