2-[4-[4-(4-amino-7,7-dimethyl-2-oxo-3H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid

C22H26N4O4 — CID 90670698

IUPAC2-[4-[4-(4-amino-7,7-dimethyl-2-oxo-3H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid
SMILESCC1(C)Oc2nc(=O)[nH]c(N)c2N=C1c1ccc(C2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C22H26N4O4/c1-22(2)18(24-17-19(23)25-21(29)26-20(17)30-22)15-9-7-14(8-10-15)13-5-3-12(4-6-13)11-16(27)28/h7-10,12-13H,3-6,11H2,1-2H3,(H,27,28)(H3,23,25,26,29)
InChIKeyREGVHURFZHHLFE-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.39
Rot. Bonds4

About 2-[4-[4-(4-amino-7,7-dimethyl-2-oxo-3H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid

2-[4-[4-(4-amino-7,7-dimethyl-2-oxo-3H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid (PubChem CID 90670698) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[4-[4-(4-amino-7,7-dimethyl-2-oxo-3H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(4-amino-7,7-dimethyl-2-oxo-3H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid
PubChem CID90670698
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name2-[4-[4-(4-amino-7,7-dimethyl-2-oxo-3H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid
SMILESCC1(C)Oc2nc(=O)[nH]c(N)c2N=C1c1ccc(C2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C22H26N4O4/c1-22(2)18(24-17-19(23)25-21(29)26-20(17)30-22)15-9-7-14(8-10-15)13-5-3-12(4-6-13)11-16(27)28/h7-10,12-13H,3-6,11H2,1-2H3,(H,27,28)(H3,23,25,26,29)
InChIKeyREGVHURFZHHLFE-UHFFFAOYSA-N
XLogP3.39
TPSA130.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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]methylsulfanyl]acetic acid
CID 58909827
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-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid
CID 58909808
2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-N-propylacetamide
CID 58909817
2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]ethanol
CID 58909708
5-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-1,2-dihydropyrazol-3-one
CID 58909517
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
6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-hydroxypropan-2-one
CID 142902448
1-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]-6-hydroxy-6-methyl-1,4-diazecan-5-one
CID 163654488
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
2-(4-cyclohexylphenyl)-3,3-dimethylpyrido[2,3-b][1,4]oxazin-8-amine
CID 134333602

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-amino-7,7-dimethyl-2-oxo-3H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid?
The IUPAC name of 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) is 2-[4-[4-(4-amino-7,7-dimethyl-2-oxo-3H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(4-amino-7,7-dimethyl-2-oxo-3H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-(4-amino-7,7-dimethyl-2-oxo-3H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid is CC1(C)Oc2nc(=O)[nH]c(N)c2N=C1c1ccc(C2CCC(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-[4-(4-amino-7,7-dimethyl-2-oxo-3H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid?
The InChIKey is REGVHURFZHHLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-22(2)18(24-17-19(23)25-21(29)26-20(17)30-22)15-9-7-14(8-10-15)13-5-3-12(4-6-13)11-16(27)28/h7-10,12-13H,3-6,11H2,1-2H3,(H,27,28)(H3,23,25,26,29).
What are the key properties of 2-[4-[4-(4-amino-7,7-dimethyl-2-oxo-3H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid?
2-[4-[4-(4-amino-7,7-dimethyl-2-oxo-3H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid has a molecular weight of 410.47 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-amino-7,7-dimethyl-2-oxo-3H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 90670698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).