4-amino-6-(4-tert-butylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C17H20N4O2 — CID 46849596

IUPAC4-amino-6-(4-tert-butylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCC(C)(C)c1ccc(N2CCOc3ncnc(N)c3C2=O)cc1
InChIInChI=1S/C17H20N4O2/c1-17(2,3)11-4-6-12(7-5-11)21-8-9-23-15-13(16(21)22)14(18)19-10-20-15/h4-7,10H,8-9H2,1-3H3,(H2,18,19,20)
InChIKeyUINHCPIDBUYSEM-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.40
Rot. Bonds1

About 4-amino-6-(4-tert-butylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

4-amino-6-(4-tert-butylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 46849596) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-amino-6-(4-tert-butylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-(4-tert-butylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID46849596
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name4-amino-6-(4-tert-butylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCC(C)(C)c1ccc(N2CCOc3ncnc(N)c3C2=O)cc1
InChIInChI=1S/C17H20N4O2/c1-17(2,3)11-4-6-12(7-5-11)21-8-9-23-15-13(16(21)22)14(18)19-10-20-15/h4-7,10H,8-9H2,1-3H3,(H2,18,19,20)
InChIKeyUINHCPIDBUYSEM-UHFFFAOYSA-N
XLogP2.40
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(4-tert-butylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-(4-tert-butylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 46849596) is 4-amino-6-(4-tert-butylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-amino-6-(4-tert-butylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-(4-tert-butylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is CC(C)(C)c1ccc(N2CCOc3ncnc(N)c3C2=O)cc1.
What is the InChIKey of 4-amino-6-(4-tert-butylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is UINHCPIDBUYSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-17(2,3)11-4-6-12(7-5-11)21-8-9-23-15-13(16(21)22)14(18)19-10-20-15/h4-7,10H,8-9H2,1-3H3,(H2,18,19,20).
What are the key properties of 4-amino-6-(4-tert-butylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-(4-tert-butylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 312.37 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(4-tert-butylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 46849596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).