4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]bicyclo[2.2.2]octane-1-carboxylic acid

C23H26N4O3 — CID 25016426

IUPAC4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(C(=O)O)(CC2)CC3)cc1
InChIInChI=1S/C23H26N4O3/c1-21(2)17(27-16-18(24)25-13-26-19(16)30-21)14-3-5-15(6-4-14)22-7-10-23(11-8-22,12-9-22)20(28)29/h3-6,13H,7-12H2,1-2H3,(H,28,29)(H2,24,25,26)
InChIKeyQTQFXYAZDDTDLQ-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.03
Rot. Bonds3

About 4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 25016426) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID25016426
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(C(=O)O)(CC2)CC3)cc1
InChIInChI=1S/C23H26N4O3/c1-21(2)17(27-16-18(24)25-13-26-19(16)30-21)14-3-5-15(6-4-14)22-7-10-23(11-8-22,12-9-22)20(28)29/h3-6,13H,7-12H2,1-2H3,(H,28,29)(H2,24,25,26)
InChIKeyQTQFXYAZDDTDLQ-UHFFFAOYSA-N
XLogP4.03
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 25016426) is 4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]bicyclo[2.2.2]octane-1-carboxylic acid is CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(C(=O)O)(CC2)CC3)cc1.
What is the InChIKey of 4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is QTQFXYAZDDTDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-21(2)17(27-16-18(24)25-13-26-19(16)30-21)14-3-5-15(6-4-14)22-7-10-23(11-8-22,12-9-22)20(28)29/h3-6,13H,7-12H2,1-2H3,(H,28,29)(H2,24,25,26).
What are the key properties of 4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 406.49 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 25016426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).