2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid

C23H28N4O3 — CID 10024426

IUPAC2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid
SMILESCc1nc(N)c2c(n1)OC(C)(C)C(c1ccc(C3CCC(CC(=O)O)CC3)cc1)=N2
InChIInChI=1S/C23H28N4O3/c1-13-25-21(24)19-22(26-13)30-23(2,3)20(27-19)17-10-8-16(9-11-17)15-6-4-14(5-7-15)12-18(28)29/h8-11,14-15H,4-7,12H2,1-3H3,(H,28,29)(H2,24,25,26)
InChIKeyAICWUJIMNGABQW-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.41
Rot. Bonds4

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

2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid (PubChem CID 10024426) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid
PubChem CID10024426
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid
SMILESCc1nc(N)c2c(n1)OC(C)(C)C(c1ccc(C3CCC(CC(=O)O)CC3)cc1)=N2
InChIInChI=1S/C23H28N4O3/c1-13-25-21(24)19-22(26-13)30-23(2,3)20(27-19)17-10-8-16(9-11-17)15-6-4-14(5-7-15)12-18(28)29/h8-11,14-15H,4-7,12H2,1-3H3,(H,28,29)(H2,24,25,26)
InChIKeyAICWUJIMNGABQW-UHFFFAOYSA-N
XLogP4.41
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid (CID 10024426) is 2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid is Cc1nc(N)c2c(n1)OC(C)(C)C(c1ccc(C3CCC(CC(=O)O)CC3)cc1)=N2.
What is the InChIKey of 2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid?
The InChIKey is AICWUJIMNGABQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-13-25-21(24)19-22(26-13)30-23(2,3)20(27-19)17-10-8-16(9-11-17)15-6-4-14(5-7-15)12-18(28)29/h8-11,14-15H,4-7,12H2,1-3H3,(H,28,29)(H2,24,25,26).
What are the key properties of 2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid?
2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid has a molecular weight of 408.50 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 10024426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).