[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl] dihydrogen phosphate

C20H25N4O5P — CID 46932496

IUPAC[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl] dihydrogen phosphate
SMILESCC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(OP(=O)(O)O)CC2)cc1
InChIInChI=1S/C20H25N4O5P/c1-20(2)17(24-16-18(21)22-11-23-19(16)28-20)14-5-3-12(4-6-14)13-7-9-15(10-8-13)29-30(25,26)27/h3-6,11,13,15H,7-10H2,1-2H3,(H2,21,22,23)(H2,25,26,27)
InChIKeyCDVBFMVKVYLCKE-UHFFFAOYSA-N
MW432.42 g/mol
LogP3.49
Rot. Bonds4

About [4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl] dihydrogen phosphate

[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl] dihydrogen phosphate (PubChem CID 46932496) has the molecular formula C20H25N4O5P and a molecular weight of 432.42 g/mol. Its IUPAC name is [4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl] dihydrogen phosphate
PubChem CID46932496
Molecular FormulaC20H25N4O5P
Molecular Weight432.42 g/mol
Exact Mass432.16
IUPAC Name[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl] dihydrogen phosphate
SMILESCC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(OP(=O)(O)O)CC2)cc1
InChIInChI=1S/C20H25N4O5P/c1-20(2)17(24-16-18(21)22-11-23-19(16)28-20)14-5-3-12(4-6-14)13-7-9-15(10-8-13)29-30(25,26)27/h3-6,11,13,15H,7-10H2,1-2H3,(H2,21,22,23)(H2,25,26,27)
InChIKeyCDVBFMVKVYLCKE-UHFFFAOYSA-N
XLogP3.49
TPSA140.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]ethanol
CID 58909708
N-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-2-hydroxy-N-methylacetamide
CID 58909916
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
2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-N-propylacetamide
CID 58909817
6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-methylpyrrolidine
CID 142902511
2-[1-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]piperidin-4-yl]ethanol
CID 58909850
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
N-[2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]ethyl]methanesulfonamide
CID 58909811
7,7-dimethyl-6-[4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]phenyl]pyrimido[4,5-b][1,4]oxazin-4-amine
CID 58909810
benzyl N-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]carbamate
CID 58909775
6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;N-ethyl-2-hydroxyacetamide
CID 142902455

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl] dihydrogen phosphate?
The IUPAC name of [4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl] dihydrogen phosphate (CID 46932496) is [4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl] dihydrogen phosphate.
What is the SMILES notation for [4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl] dihydrogen phosphate?
The canonical SMILES for [4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl] dihydrogen phosphate is CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(OP(=O)(O)O)CC2)cc1.
What is the InChIKey of [4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl] dihydrogen phosphate?
The InChIKey is CDVBFMVKVYLCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N4O5P/c1-20(2)17(24-16-18(21)22-11-23-19(16)28-20)14-5-3-12(4-6-14)13-7-9-15(10-8-13)29-30(25,26)27/h3-6,11,13,15H,7-10H2,1-2H3,(H2,21,22,23)(H2,25,26,27).
What are the key properties of [4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl] dihydrogen phosphate?
[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl] dihydrogen phosphate has a molecular weight of 432.42 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl] dihydrogen phosphate is sourced from PubChem (CID 46932496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).