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

C25H33N5O2 — CID 58909817

IUPAC2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-N-propylacetamide
SMILESCCCNC(=O)CC1CCC(c2ccc(C3=Nc4c(N)ncnc4OC3(C)C)cc2)CC1
InChIInChI=1S/C25H33N5O2/c1-4-13-27-20(31)14-16-5-7-17(8-6-16)18-9-11-19(12-10-18)22-25(2,3)32-24-21(30-22)23(26)28-15-29-24/h9-12,15-17H,4-8,13-14H2,1-3H3,(H,27,31)(H2,26,28,29)
InChIKeyQAGPKTFWGNHJFX-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.54
Rot. Bonds6

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

2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-N-propylacetamide (PubChem CID 58909817) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-N-propylacetamide
PubChem CID58909817
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-N-propylacetamide
SMILESCCCNC(=O)CC1CCC(c2ccc(C3=Nc4c(N)ncnc4OC3(C)C)cc2)CC1
InChIInChI=1S/C25H33N5O2/c1-4-13-27-20(31)14-16-5-7-17(8-6-16)18-9-11-19(12-10-18)22-25(2,3)32-24-21(30-22)23(26)28-15-29-24/h9-12,15-17H,4-8,13-14H2,1-3H3,(H,27,31)(H2,26,28,29)
InChIKeyQAGPKTFWGNHJFX-UHFFFAOYSA-N
XLogP4.54
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-N-propylacetamide?
The IUPAC name of 2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-N-propylacetamide (CID 58909817) is 2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-N-propylacetamide.
What is the SMILES notation for 2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-N-propylacetamide?
The canonical SMILES for 2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-N-propylacetamide is CCCNC(=O)CC1CCC(c2ccc(C3=Nc4c(N)ncnc4OC3(C)C)cc2)CC1.
What is the InChIKey of 2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-N-propylacetamide?
The InChIKey is QAGPKTFWGNHJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-4-13-27-20(31)14-16-5-7-17(8-6-16)18-9-11-19(12-10-18)22-25(2,3)32-24-21(30-22)23(26)28-15-29-24/h9-12,15-17H,4-8,13-14H2,1-3H3,(H,27,31)(H2,26,28,29).
What are the key properties of 2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-N-propylacetamide?
2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-N-propylacetamide has a molecular weight of 435.57 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]-N-propylacetamide is sourced from PubChem (CID 58909817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).