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

C21H27N5O3S — CID 58909524

IUPAC[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methanesulfonamide
SMILESCC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(CS(N)(=O)=O)CC2)cc1
InChIInChI=1S/C21H27N5O3S/c1-21(2)18(26-17-19(22)24-12-25-20(17)29-21)16-9-7-15(8-10-16)14-5-3-13(4-6-14)11-30(23,27)28/h7-10,12-14H,3-6,11H2,1-2H3,(H2,22,24,25)(H2,23,27,28)
InChIKeyNCYDZQMHNHOSRC-UHFFFAOYSA-N
MW429.55 g/mol
LogP2.91
Rot. Bonds4

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

[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methanesulfonamide (PubChem CID 58909524) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is [4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound Name[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methanesulfonamide
PubChem CID58909524
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Name[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methanesulfonamide
SMILESCC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(CS(N)(=O)=O)CC2)cc1
InChIInChI=1S/C21H27N5O3S/c1-21(2)18(26-17-19(22)24-12-25-20(17)29-21)16-9-7-15(8-10-16)14-5-3-13(4-6-14)11-30(23,27)28/h7-10,12-14H,3-6,11H2,1-2H3,(H2,22,24,25)(H2,23,27,28)
InChIKeyNCYDZQMHNHOSRC-UHFFFAOYSA-N
XLogP2.91
TPSA133.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]methanesulfonamide?
The IUPAC name of [4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methanesulfonamide (CID 58909524) is [4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methanesulfonamide.
What is the SMILES notation for [4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methanesulfonamide?
The canonical SMILES for [4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methanesulfonamide is CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(CS(N)(=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]methanesulfonamide?
The InChIKey is NCYDZQMHNHOSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-21(2)18(26-17-19(22)24-12-25-20(17)29-21)16-9-7-15(8-10-16)14-5-3-13(4-6-14)11-30(23,27)28/h7-10,12-14H,3-6,11H2,1-2H3,(H2,22,24,25)(H2,23,27,28).
What are the key properties of [4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methanesulfonamide?
[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methanesulfonamide has a molecular weight of 429.55 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 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]methanesulfonamide is sourced from PubChem (CID 58909524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).