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

C24H30N4O3S — CID 58909827

IUPAC2-[[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methylsulfanyl]acetic acid
SMILESCc1nc(N)c2c(n1)OC(C)(C)C(c1ccc(C3CCC(CSCC(=O)O)CC3)cc1)=N2
InChIInChI=1S/C24H30N4O3S/c1-14-26-22(25)20-23(27-14)31-24(2,3)21(28-20)18-10-8-17(9-11-18)16-6-4-15(5-7-16)12-32-13-19(29)30/h8-11,15-16H,4-7,12-13H2,1-3H3,(H,29,30)(H2,25,26,27)
InChIKeyVWOVMLUFIBFBTI-UHFFFAOYSA-N
MW454.60 g/mol
LogP4.75
Rot. Bonds6

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

2-[[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methylsulfanyl]acetic acid (PubChem CID 58909827) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 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]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methylsulfanyl]acetic acid
PubChem CID58909827
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Name2-[[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methylsulfanyl]acetic acid
SMILESCc1nc(N)c2c(n1)OC(C)(C)C(c1ccc(C3CCC(CSCC(=O)O)CC3)cc1)=N2
InChIInChI=1S/C24H30N4O3S/c1-14-26-22(25)20-23(27-14)31-24(2,3)21(28-20)18-10-8-17(9-11-18)16-6-4-15(5-7-16)12-32-13-19(29)30/h8-11,15-16H,4-7,12-13H2,1-3H3,(H,29,30)(H2,25,26,27)
InChIKeyVWOVMLUFIBFBTI-UHFFFAOYSA-N
XLogP4.75
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid
CID 58909808
6-(4-cyclohexylphenyl)-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-4-amine;ethane;2-hydroxy-N,2-dimethylpropanamide
CID 142902410
2-[4-[4-(4-amino-7,7-dimethyl-2-oxo-3H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid
CID 90670698
2-[4-[4-(4-amino-2,7,7-trimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid
CID 58909583
2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]ethanol
CID 58909708
6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-hydroxypropan-2-one
CID 142902448
[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-piperidin-1-ylmethanone
CID 58909498
1-[4-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]piperazin-1-yl]-2-hydroxyethanone
CID 58909921
2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-N-propylacetamide
CID 58909817
benzyl N-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]carbamate
CID 58909775
N-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-2-hydroxy-N-methylacetamide
CID 58909916
N-[[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)-2-chlorophenyl]cyclohexyl]methyl]-2-hydroxyacetamide;2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid;3-[2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]ethyl]-2-methyl-1,2,4-oxadiazol-5-one;N-[[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-2-hydroxyacetamide;N-[[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-3-hydroxy-2,2-dimethylpropanamide
CID 158212985

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]methylsulfanyl]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]methylsulfanyl]acetic acid (CID 58909827) is 2-[[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methylsulfanyl]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]methylsulfanyl]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]methylsulfanyl]acetic acid is Cc1nc(N)c2c(n1)OC(C)(C)C(c1ccc(C3CCC(CSCC(=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]methylsulfanyl]acetic acid?
The InChIKey is VWOVMLUFIBFBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-14-26-22(25)20-23(27-14)31-24(2,3)21(28-20)18-10-8-17(9-11-18)16-6-4-15(5-7-16)12-32-13-19(29)30/h8-11,15-16H,4-7,12-13H2,1-3H3,(H,29,30)(H2,25,26,27).
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]methylsulfanyl]acetic acid?
2-[[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methylsulfanyl]acetic acid has a molecular weight of 454.60 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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]methylsulfanyl]acetic acid is sourced from PubChem (CID 58909827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).