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

C24H26FN5O3 — CID 23647880

IUPAC6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(4-fluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(c1ccc(F)cc1)O2
InChIInChI=1S/C24H26FN5O3/c1-3-17-20(22(26)29-24(27)28-17)15-7-10-19-18(13-15)30(11-4-12-32-2)23(31)21(33-19)14-5-8-16(25)9-6-14/h5-10,13,21H,3-4,11-12H2,1-2H3,(H4,26,27,28,29)
InChIKeyZUQMZSORYMKWIZ-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.51
Rot. Bonds7

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

6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(4-fluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one (PubChem CID 23647880) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(4-fluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(4-fluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
PubChem CID23647880
Molecular FormulaC24H26FN5O3
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC Name6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(4-fluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(c1ccc(F)cc1)O2
InChIInChI=1S/C24H26FN5O3/c1-3-17-20(22(26)29-24(27)28-17)15-7-10-19-18(13-15)30(11-4-12-32-2)23(31)21(33-19)14-5-8-16(25)9-6-14/h5-10,13,21H,3-4,11-12H2,1-2H3,(H4,26,27,28,29)
InChIKeyZUQMZSORYMKWIZ-UHFFFAOYSA-N
XLogP3.51
TPSA116.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.51
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-(4-fluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(4-fluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one (CID 23647880) is 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(4-fluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(4-fluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(4-fluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one is CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(c1ccc(F)cc1)O2.
What is the InChIKey of 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(4-fluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
The InChIKey is ZUQMZSORYMKWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O3/c1-3-17-20(22(26)29-24(27)28-17)15-7-10-19-18(13-15)30(11-4-12-32-2)23(31)21(33-19)14-5-8-16(25)9-6-14/h5-10,13,21H,3-4,11-12H2,1-2H3,(H4,26,27,28,29).
What are the key properties of 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(4-fluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(4-fluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one has a molecular weight of 451.50 g/mol, XLogP of 3.51, 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-(4-fluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 23647880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).