2-[3-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]-1-adamantyl]acetic acid

C26H30N4O3 — CID 25016166

IUPAC2-[3-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]-1-adamantyl]acetic acid
SMILESCC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CC4CC(CC(CC(=O)O)(C4)C2)C3)cc1
InChIInChI=1S/C26H30N4O3/c1-24(2)21(30-20-22(27)28-14-29-23(20)33-24)17-3-5-18(6-4-17)26-10-15-7-16(11-26)9-25(8-15,13-26)12-19(31)32/h3-6,14-16H,7-13H2,1-2H3,(H,31,32)(H2,27,28,29)
InChIKeyVDXLLEOUOOXMHS-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.66
Rot. Bonds4

About 2-[3-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]-1-adamantyl]acetic acid

2-[3-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]-1-adamantyl]acetic acid (PubChem CID 25016166) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-[3-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]-1-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]-1-adamantyl]acetic acid
PubChem CID25016166
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name2-[3-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]-1-adamantyl]acetic acid
SMILESCC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CC4CC(CC(CC(=O)O)(C4)C2)C3)cc1
InChIInChI=1S/C26H30N4O3/c1-24(2)21(30-20-22(27)28-14-29-23(20)33-24)17-3-5-18(6-4-17)26-10-15-7-16(11-26)9-25(8-15,13-26)12-19(31)32/h3-6,14-16H,7-13H2,1-2H3,(H,31,32)(H2,27,28,29)
InChIKeyVDXLLEOUOOXMHS-UHFFFAOYSA-N
XLogP4.66
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]-1-adamantyl]acetic acid?
The IUPAC name of 2-[3-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]-1-adamantyl]acetic acid (CID 25016166) is 2-[3-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]-1-adamantyl]acetic acid.
What is the SMILES notation for 2-[3-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]-1-adamantyl]acetic acid?
The canonical SMILES for 2-[3-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]-1-adamantyl]acetic acid is CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CC4CC(CC(CC(=O)O)(C4)C2)C3)cc1.
What is the InChIKey of 2-[3-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]-1-adamantyl]acetic acid?
The InChIKey is VDXLLEOUOOXMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-24(2)21(30-20-22(27)28-14-29-23(20)33-24)17-3-5-18(6-4-17)26-10-15-7-16(11-26)9-25(8-15,13-26)12-19(31)32/h3-6,14-16H,7-13H2,1-2H3,(H,31,32)(H2,27,28,29).
What are the key properties of 2-[3-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]-1-adamantyl]acetic acid?
2-[3-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]-1-adamantyl]acetic acid has a molecular weight of 446.55 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]-1-adamantyl]acetic acid is sourced from PubChem (CID 25016166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).