4-amino-6-[3-methyl-4-(1-propylpyrazol-4-yl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C20H22N6O2 — CID 121468274

IUPAC4-amino-6-[3-methyl-4-(1-propylpyrazol-4-yl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCCCn1cc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2C)cn1
InChIInChI=1S/C20H22N6O2/c1-3-6-25-11-14(10-24-25)16-5-4-15(9-13(16)2)26-7-8-28-19-17(20(26)27)18(21)22-12-23-19/h4-5,9-12H,3,6-8H2,1-2H3,(H2,21,22,23)
InChIKeyCZLOLWRFPGELJT-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.68
Rot. Bonds4

About 4-amino-6-[3-methyl-4-(1-propylpyrazol-4-yl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

4-amino-6-[3-methyl-4-(1-propylpyrazol-4-yl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 121468274) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 4-amino-6-[3-methyl-4-(1-propylpyrazol-4-yl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[3-methyl-4-(1-propylpyrazol-4-yl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID121468274
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name4-amino-6-[3-methyl-4-(1-propylpyrazol-4-yl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCCCn1cc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2C)cn1
InChIInChI=1S/C20H22N6O2/c1-3-6-25-11-14(10-24-25)16-5-4-15(9-13(16)2)26-7-8-28-19-17(20(26)27)18(21)22-12-23-19/h4-5,9-12H,3,6-8H2,1-2H3,(H2,21,22,23)
InChIKeyCZLOLWRFPGELJT-UHFFFAOYSA-N
XLogP2.68
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-6-(4-bromo-3-methylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 144792146
2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-chlorophenyl]pyrazol-1-yl]-2-methylpentanoic acid
CID 121468286
4-amino-6-(1-propylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane
CID 160997517
4-amino-6-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;methane
CID 158344740
4-amino-6-[1-propyl-3-(1,1,1-trifluoro-2-methoxypropan-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 71062831
N-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]-N-methylacetamide
CID 53472471
N-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]methanesulfonamide
CID 67437917
4-amino-6-[1-(2-hydroxy-2-methylpropyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763146
4-amino-6-[1-(2-methoxypyrimidin-5-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763508
2-[3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-chlorophenyl]-2-oxoimidazolidin-1-yl]propanoic acid
CID 141384914
4-amino-6-[1-[(4-fluorophenyl)methyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 71062935
4-amino-6-[1-(3,5-dichlorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763290

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[3-methyl-4-(1-propylpyrazol-4-yl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[3-methyl-4-(1-propylpyrazol-4-yl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 121468274) is 4-amino-6-[3-methyl-4-(1-propylpyrazol-4-yl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-amino-6-[3-methyl-4-(1-propylpyrazol-4-yl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[3-methyl-4-(1-propylpyrazol-4-yl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is CCCn1cc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2C)cn1.
What is the InChIKey of 4-amino-6-[3-methyl-4-(1-propylpyrazol-4-yl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is CZLOLWRFPGELJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-3-6-25-11-14(10-24-25)16-5-4-15(9-13(16)2)26-7-8-28-19-17(20(26)27)18(21)22-12-23-19/h4-5,9-12H,3,6-8H2,1-2H3,(H2,21,22,23).
What are the key properties of 4-amino-6-[3-methyl-4-(1-propylpyrazol-4-yl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[3-methyl-4-(1-propylpyrazol-4-yl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 378.44 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[3-methyl-4-(1-propylpyrazol-4-yl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 121468274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).