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

C20H22N4O2 — CID 58909825

IUPAC4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexan-1-one
SMILESCC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(=O)CC2)cc1
InChIInChI=1S/C20H22N4O2/c1-20(2)17(24-16-18(21)22-11-23-19(16)26-20)14-5-3-12(4-6-14)13-7-9-15(25)10-8-13/h3-6,11,13H,7-10H2,1-2H3,(H2,21,22,23)
InChIKeyAJFKRCSRMMDMQZ-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.58
Rot. Bonds2

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

4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexan-1-one (PubChem CID 58909825) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexan-1-one
PubChem CID58909825
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexan-1-one
SMILESCC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(=O)CC2)cc1
InChIInChI=1S/C20H22N4O2/c1-20(2)17(24-16-18(21)22-11-23-19(16)26-20)14-5-3-12(4-6-14)13-7-9-15(25)10-8-13/h3-6,11,13H,7-10H2,1-2H3,(H2,21,22,23)
InChIKeyAJFKRCSRMMDMQZ-UHFFFAOYSA-N
XLogP3.58
TPSA90.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]cyclohexan-1-one?
The IUPAC name of 4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexan-1-one (CID 58909825) is 4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexan-1-one.
What is the SMILES notation for 4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexan-1-one?
The canonical SMILES for 4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexan-1-one is CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(=O)CC2)cc1.
What is the InChIKey of 4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexan-1-one?
The InChIKey is AJFKRCSRMMDMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-20(2)17(24-16-18(21)22-11-23-19(16)26-20)14-5-3-12(4-6-14)13-7-9-15(25)10-8-13/h3-6,11,13H,7-10H2,1-2H3,(H2,21,22,23).
What are the key properties of 4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexan-1-one?
4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexan-1-one has a molecular weight of 350.42 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 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]cyclohexan-1-one is sourced from PubChem (CID 58909825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).