3-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]adamantane-1-carboxylic acid

C25H28N4O3 — CID 25016167

IUPAC3-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]adamantane-1-carboxylic acid
SMILESCC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CC4CC(CC(C(=O)O)(C4)C2)C3)cc1
InChIInChI=1S/C25H28N4O3/c1-23(2)19(29-18-20(26)27-13-28-21(18)32-23)16-3-5-17(6-4-16)24-8-14-7-15(9-24)11-25(10-14,12-24)22(30)31/h3-6,13-15H,7-12H2,1-2H3,(H,30,31)(H2,26,27,28)
InChIKeyYFDZJHWAOXLHFX-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.27
Rot. Bonds3

About 3-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]adamantane-1-carboxylic acid

3-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]adamantane-1-carboxylic acid (PubChem CID 25016167) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]adamantane-1-carboxylic acid
PubChem CID25016167
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name3-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]adamantane-1-carboxylic acid
SMILESCC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CC4CC(CC(C(=O)O)(C4)C2)C3)cc1
InChIInChI=1S/C25H28N4O3/c1-23(2)19(29-18-20(26)27-13-28-21(18)32-23)16-3-5-17(6-4-16)24-8-14-7-15(9-24)11-25(10-14,12-24)22(30)31/h3-6,13-15H,7-12H2,1-2H3,(H,30,31)(H2,26,27,28)
InChIKeyYFDZJHWAOXLHFX-UHFFFAOYSA-N
XLogP4.27
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]adamantane-1-carboxylic acid?
The IUPAC name of 3-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]adamantane-1-carboxylic acid (CID 25016167) is 3-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]adamantane-1-carboxylic acid.
What is the SMILES notation for 3-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]adamantane-1-carboxylic acid?
The canonical SMILES for 3-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]adamantane-1-carboxylic acid is CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CC4CC(CC(C(=O)O)(C4)C2)C3)cc1.
What is the InChIKey of 3-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]adamantane-1-carboxylic acid?
The InChIKey is YFDZJHWAOXLHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-23(2)19(29-18-20(26)27-13-28-21(18)32-23)16-3-5-17(6-4-16)24-8-14-7-15(9-24)11-25(10-14,12-24)22(30)31/h3-6,13-15H,7-12H2,1-2H3,(H,30,31)(H2,26,27,28).
What are the key properties of 3-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]adamantane-1-carboxylic acid?
3-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]adamantane-1-carboxylic acid has a molecular weight of 432.52 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]adamantane-1-carboxylic acid is sourced from PubChem (CID 25016167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).