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

C23H28N4O3 — CID 58909599

IUPAC3-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid
SMILESCC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(CCC(=O)O)CC2)cc1
InChIInChI=1S/C23H28N4O3/c1-23(2)20(27-19-21(24)25-13-26-22(19)30-23)17-10-8-16(9-11-17)15-6-3-14(4-7-15)5-12-18(28)29/h8-11,13-15H,3-7,12H2,1-2H3,(H,28,29)(H2,24,25,26)
InChIKeyWYFNDORAPCUTHH-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.49
Rot. Bonds5

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

3-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid (PubChem CID 58909599) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 3-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid
PubChem CID58909599
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name3-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid
SMILESCC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(CCC(=O)O)CC2)cc1
InChIInChI=1S/C23H28N4O3/c1-23(2)20(27-19-21(24)25-13-26-22(19)30-23)17-10-8-16(9-11-17)15-6-3-14(4-7-15)5-12-18(28)29/h8-11,13-15H,3-7,12H2,1-2H3,(H,28,29)(H2,24,25,26)
InChIKeyWYFNDORAPCUTHH-UHFFFAOYSA-N
XLogP4.49
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid?
The IUPAC name of 3-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid (CID 58909599) is 3-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid?
The canonical SMILES for 3-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid is CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(CCC(=O)O)CC2)cc1.
What is the InChIKey of 3-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid?
The InChIKey is WYFNDORAPCUTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-23(2)20(27-19-21(24)25-13-26-22(19)30-23)17-10-8-16(9-11-17)15-6-3-14(4-7-15)5-12-18(28)29/h8-11,13-15H,3-7,12H2,1-2H3,(H,28,29)(H2,24,25,26).
What are the key properties of 3-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid?
3-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid has a molecular weight of 408.50 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid is sourced from PubChem (CID 58909599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).