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

C19H19ClN6O5 — CID 141384914

IUPAC2-[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
SMILESCC(C(=O)O)N1CCN(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2Cl)C1=O
InChIInChI=1S/C19H19ClN6O5/c1-10(18(28)29)24-4-5-26(19(24)30)13-3-2-11(8-12(13)20)25-6-7-31-16-14(17(25)27)15(21)22-9-23-16/h2-3,8-10H,4-7H2,1H3,(H,28,29)(H2,21,22,23)
InChIKeySRNVOYAPOICPAP-UHFFFAOYSA-N
MW446.85 g/mol
LogP1.47
Rot. Bonds4

About 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

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 (PubChem CID 141384914) has the molecular formula C19H19ClN6O5 and a molecular weight of 446.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID141384914
Molecular FormulaC19H19ClN6O5
Molecular Weight446.85 g/mol
Exact Mass446.11
IUPAC Name2-[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
SMILESCC(C(=O)O)N1CCN(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2Cl)C1=O
InChIInChI=1S/C19H19ClN6O5/c1-10(18(28)29)24-4-5-26(19(24)30)13-3-2-11(8-12(13)20)25-6-7-31-16-14(17(25)27)15(21)22-9-23-16/h2-3,8-10H,4-7H2,1H3,(H,28,29)(H2,21,22,23)
InChIKeySRNVOYAPOICPAP-UHFFFAOYSA-N
XLogP1.47
TPSA142.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.85
LogP ≤ 51.47
H-Bond Donors ≤ 52
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-[3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-fluorophenyl]-2-methylideneimidazolidin-1-yl]acetic acid
CID 121477972
2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohex-3-en-1-yl]propanoic acid
CID 68582217
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-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 71771030
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
[5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propylindol-2-yl] hydrogen carbonate
CID 121433516
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;4-chloro-6-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 158726837
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-(2-hydroxy-2-methylpropyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763146
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C(=O)O)N1CCN(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2Cl)C1=O.
What is the InChIKey of 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?
The InChIKey is SRNVOYAPOICPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O5/c1-10(18(28)29)24-4-5-26(19(24)30)13-3-2-11(8-12(13)20)25-6-7-31-16-14(17(25)27)15(21)22-9-23-16/h2-3,8-10H,4-7H2,1H3,(H,28,29)(H2,21,22,23).
What are the key properties of 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?
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 has a molecular weight of 446.85 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141384914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).