N-[2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]ethyl]methanesulfonamide

C23H31N5O3S — CID 58909811

IUPACN-[2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]ethyl]methanesulfonamide
SMILESCC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(CCNS(C)(=O)=O)CC2)cc1
InChIInChI=1S/C23H31N5O3S/c1-23(2)20(28-19-21(24)25-14-26-22(19)31-23)18-10-8-17(9-11-18)16-6-4-15(5-7-16)12-13-27-32(3,29)30/h8-11,14-16,27H,4-7,12-13H2,1-3H3,(H2,24,25,26)
InChIKeyGYHGWKMMJIUEJI-UHFFFAOYSA-N
MW457.60 g/mol
LogP3.56
Rot. Bonds6

About N-[2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]ethyl]methanesulfonamide

N-[2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]ethyl]methanesulfonamide (PubChem CID 58909811) has the molecular formula C23H31N5O3S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]ethyl]methanesulfonamide
PubChem CID58909811
Molecular FormulaC23H31N5O3S
Molecular Weight457.60 g/mol
Exact Mass457.21
IUPAC NameN-[2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]ethyl]methanesulfonamide
SMILESCC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(CCNS(C)(=O)=O)CC2)cc1
InChIInChI=1S/C23H31N5O3S/c1-23(2)20(28-19-21(24)25-14-26-22(19)31-23)18-10-8-17(9-11-18)16-6-4-15(5-7-16)12-13-27-32(3,29)30/h8-11,14-16,27H,4-7,12-13H2,1-3H3,(H2,24,25,26)
InChIKeyGYHGWKMMJIUEJI-UHFFFAOYSA-N
XLogP3.56
TPSA119.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
7,7-dimethyl-6-[4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]cyclohexyl]phenyl]pyrimido[4,5-b][1,4]oxazin-4-amine
CID 58909810
7,7-dimethyl-6-[4-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]ethyl]cyclohexyl]phenyl]pyrimido[4,5-b][1,4]oxazin-4-amine
CID 58909872
2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-N-propylacetamide
CID 58909817
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
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
6-(4-cyclohexylphenyl)-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-4-amine;1-hydroxypropan-2-one
CID 142902448
7,7-dimethyl-6-[4-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]phenyl]pyrimido[4,5-b][1,4]oxazin-4-amine
CID 58909548
[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl] dihydrogen phosphate
CID 46932496
N-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-2-hydroxy-N-methylacetamide
CID 58909916
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 N-[2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]ethyl]methanesulfonamide (CID 58909811) is N-[2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]ethyl]methanesulfonamide is CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(CCNS(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-[2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]ethyl]methanesulfonamide?
The InChIKey is GYHGWKMMJIUEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3S/c1-23(2)20(28-19-21(24)25-14-26-22(19)31-23)18-10-8-17(9-11-18)16-6-4-15(5-7-16)12-13-27-32(3,29)30/h8-11,14-16,27H,4-7,12-13H2,1-3H3,(H2,24,25,26).
What are the key properties of N-[2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]ethyl]methanesulfonamide?
N-[2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]ethyl]methanesulfonamide has a molecular weight of 457.60 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]ethyl]methanesulfonamide is sourced from PubChem (CID 58909811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).