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

C26H33N5O2 — CID 58909498

IUPAC[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-piperidin-1-ylmethanone
SMILESCC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(C(=O)N3CCCCC3)CC2)cc1
InChIInChI=1S/C26H33N5O2/c1-26(2)22(30-21-23(27)28-16-29-24(21)33-26)19-10-6-17(7-11-19)18-8-12-20(13-9-18)25(32)31-14-4-3-5-15-31/h6-7,10-11,16,18,20H,3-5,8-9,12-15H2,1-2H3,(H2,27,28,29)
InChIKeyDBLWYGJNGJBBEO-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.64
Rot. Bonds3

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

[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-piperidin-1-ylmethanone (PubChem CID 58909498) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is [4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-piperidin-1-ylmethanone
PubChem CID58909498
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-piperidin-1-ylmethanone
SMILESCC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(C(=O)N3CCCCC3)CC2)cc1
InChIInChI=1S/C26H33N5O2/c1-26(2)22(30-21-23(27)28-16-29-24(21)33-26)19-10-6-17(7-11-19)18-8-12-20(13-9-18)25(32)31-14-4-3-5-15-31/h6-7,10-11,16,18,20H,3-5,8-9,12-15H2,1-2H3,(H2,27,28,29)
InChIKeyDBLWYGJNGJBBEO-UHFFFAOYSA-N
XLogP4.64
TPSA93.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.64
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]cyclohexyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-piperidin-1-ylmethanone (CID 58909498) is [4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-piperidin-1-ylmethanone is CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(C(=O)N3CCCCC3)CC2)cc1.
What is the InChIKey of [4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-piperidin-1-ylmethanone?
The InChIKey is DBLWYGJNGJBBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-26(2)22(30-21-23(27)28-16-29-24(21)33-26)19-10-6-17(7-11-19)18-8-12-20(13-9-18)25(32)31-14-4-3-5-15-31/h6-7,10-11,16,18,20H,3-5,8-9,12-15H2,1-2H3,(H2,27,28,29).
What are the key properties of [4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-piperidin-1-ylmethanone?
[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-piperidin-1-ylmethanone has a molecular weight of 447.58 g/mol, XLogP of 4.64, 3 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]cyclohexyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 58909498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).